Natural Product: ENC001893

NPs Basic Information

Download MOL File
Name
(-)-Epicedrol
Molecular Formula C15H26O
IUPAC Name*
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O
InChI
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1
InChIKey
SVURIXNDRWRAFU-MIBAYGRRSA-N
Synonyms
(-)-Epicedrol; 19903-73-2; epi-Cedrol; 8-epicedrol; (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol; (3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol; Isocedranol; (+)-pseudocedrol; NCIMech_000347; SCHEMBL6510353; CHEBI:52226; DTXSID90425147; CCG-35709; CCG-36437; MFCD00077758; ZINC34173127; LMPR0103690005; Q27123312
CAS 19903-73-2
PubChem CID 6713078
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Cedrane and isocedrane se

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: 222.37 ALogp: 3.9
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.719 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.043 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.148 Plasma Protein Binding (PPB): 91.04%
Volume Distribution (VD): 1.071 Fu: 10.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.097 CYP1A2-substrate: 0.42
CYP2C19-inhibitor: 0.153 CYP2C19-substrate: 0.874
CYP2C9-inhibitor: 0.14 CYP2C9-substrate: 0.145
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.332
CYP3A4-inhibitor: 0.54 CYP3A4-substrate: 0.346

ADMET: Excretion

Clearance (CL): 13.068 Half-life (T1/2): 0.222

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.234
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.237 Maximum Recommended Daily Dose: 0.623
Skin Sensitization: 0.394 Carcinogencity: 0.096
Eye Corrosion: 0.983 Eye Irritation: 0.96
Respiratory Toxicity: 0.964
*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
ENC001172 0.623 D0L2LS 0.286
ENC002267 0.571 D0U3GL 0.284
ENC002110 0.527 D0Z1XD 0.284
ENC003109 0.527 D0I2SD 0.276
ENC003097 0.474 D0V8HA 0.271
ENC001831 0.474 D07QKN 0.271
ENC002998 0.474 D0Q6NZ 0.267
ENC004227 0.471 D04GJN 0.261
ENC006063 0.471 D08QKJ 0.261
ENC003477 0.458 D04SFH 0.247
*Note: the compound similarity was calculated by RDKIT.