Natural Product: ENC000808

NPs Basic Information

Download MOL File
Name
delta-Guaiene
Molecular Formula C15H24
IUPAC Name*
(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILES
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
InChIKey
YHAJBLWYOIUHHM-GUTXKFCHSA-N
Synonyms
delta-Guaiene; alpha-Bulnesene; 3691-11-0; (+)-alpha-bulnesene; 2U8L6FYE8U; (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene; (3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene; .delta.-Guaiene; .alpha.-Bulnesene; .DELTA.-BULNESENE; UNII-2U8L6FYE8U; CHEBI:63447; DTXSID30190387; Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aS)-; ZINC57986694; C20174; Q27132629; (3R,3AS,5S)-3,8-DIMETHYL-5-PROP-1-EN-2-YL-1,2,3,3A,4,5,6,7-OCTAHYDROAZULENE; Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,4alpha,7alpha))-
CAS 3691-11-0
PubChem CID 94275
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: Sesquiterpenoids

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: 204.35 ALogp: 4.6
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.576 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0.991 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.912
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.435 Plasma Protein Binding (PPB): 96.65%
Volume Distribution (VD): 5.009 Fu: 1.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.665 CYP1A2-substrate: 0.731
CYP2C19-inhibitor: 0.317 CYP2C19-substrate: 0.768
CYP2C9-inhibitor: 0.308 CYP2C9-substrate: 0.662
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.753
CYP3A4-inhibitor: 0.412 CYP3A4-substrate: 0.316

ADMET: Excretion

Clearance (CL): 8.351 Half-life (T1/2): 0.1

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.748 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.392
Skin Sensitization: 0.66 Carcinogencity: 0.662
Eye Corrosion: 0.942 Eye Irritation: 0.98
Respiratory Toxicity: 0.301
*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
ENC002374 0.608 D0W3OS 0.235
ENC001295 0.491 D04CSZ 0.228
ENC001619 0.464 D04SFH 0.225
ENC000839 0.464 D0I2SD 0.225
ENC000411 0.429 D07BSQ 0.221
ENC003248 0.419 D0F2AK 0.213
ENC003151 0.419 D04GJN 0.211
ENC001924 0.390 D0V2JK 0.211
ENC001832 0.390 D04ATM 0.209
ENC003150 0.377 D0F1UL 0.207
*Note: the compound similarity was calculated by RDKIT.