NPs Basic Information

Name
Sclareol
Molecular Formula C20H36O2
IUPAC Name*
(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
InChI
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKey
XVULBTBTFGYVRC-HHUCQEJWSA-N
Synonyms
Sclareol; 515-03-7; SCAREOL; labd-14-ene-8,13-diol; (13R)-Labd-14-ene-8,13-diol; (1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; B607NP0Q8Y; CHEBI:9053; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol; Labd-14-ene-8,13-diol, (13R)-; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol; Sclareol (natural); UNII-B607NP0Q8Y; EINECS 208-194-0; Sclareol, 98%; BRN 2054148; SCLAREOL [INCI]; (-)-SCLAREOL; DSSTox_CID_27111; DSSTox_RID_82121; DSSTox_GSID_47111; Sclareol, analytical standard; 4-06-00-05554 (Beilstein Handbook Reference); SCHEMBL873931; CHEMBL294740; DTXSID0047111; FEMA NO. 4502; 1-NAPHTHALENEPROPANOL, .ALPHA.-ETHENYLDECAHYDRO-2-HYDROXY-.ALPHA.,2,5,5,8A-PENTAMETHYL-, (1R-(1.ALPHA.(R*),2.BETA.,4A.BETA.,8A.ALPHA.))-; HY-N0128; ZINC3881344; Tox21_302727; MFCD00869558; Sclareol 1000 microg/mL in Acetone; AKOS025310185; LMPR0104030010; (13R)-Labd-14-ene-8alpha,13-diol; (1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol; NCGC00256908-01; 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)-; AC-34890; AS-14857; CAS-515-03-7; CS-0007834; S0916; C09183; 515S037; A828631; Q63396017; (1R,2R,4As,8aR)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; (1R,2R,8aS)-1-((R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; (1R-(1alpha(R*),2beta,4Abeta,8aalpha))-2-hydroxy-alpha,2,5,5,8a-pentamethyl-alpha-vinyldecahydronaphthalene-1-propan-1-ol; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1theta-(1alpha(theta),2beta,4abeta,8aalpha))-; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; 1-Naphthalenepropanol, decahydro-alpha-ethenyl-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-; 86023-49-6
CAS 515-03-7
PubChem CID 163263
ChEMBL ID CHEMBL294740
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 308.5 ALogp: 4.9
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.706

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.53 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.759 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.089
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.219 Plasma Protein Binding (PPB): 91.31%
Volume Distribution (VD): 1.233 Fu: 9.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.314
CYP2C19-inhibitor: 0.115 CYP2C19-substrate: 0.899
CYP2C9-inhibitor: 0.193 CYP2C9-substrate: 0.598
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.296
CYP3A4-inhibitor: 0.727 CYP3A4-substrate: 0.386

ADMET: Excretion

Clearance (CL): 4.886 Half-life (T1/2): 0.241

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.019 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.074 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.709 Carcinogencity: 0.062
Eye Corrosion: 0.975 Eye Irritation: 0.915
Respiratory Toxicity: 0.709
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003102 0.629 D07QKN 0.268
ENC002923 0.544 D02VPX 0.255
ENC002918 0.514 D05BTM 0.250
ENC002266 0.474 D0T2PL 0.250
ENC002322 0.438 D0Q6NZ 0.240
ENC002608 0.432 D02ZGI 0.239
ENC001070 0.430 D0U3GL 0.227
ENC001452 0.427 D0Z1XD 0.227
ENC000956 0.423 D0H2MO 0.224
ENC002141 0.418 D04VIS 0.223
*Note: the compound similarity was calculated by RDKIT.