Natural Product: ENC002051

NPs Basic Information

Download MOL File
Name
Guaidiol
Molecular Formula C15H26O2
IUPAC Name*
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILES
CC(=C)[C@@H]1CC[C@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O
InChI
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+/m1/s1
InChIKey
RQHOQQOEZPFYTD-QTVXIADOSA-N
Synonyms
guaidiol; Guaiadiol A; Guaidiol A; CHEMBL463902; CHEBI:176395; DTXSID601139947; (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol; (1S,3aS,4S,7R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethenyl)-1,4-azulenediol; 217817-10-2
CAS 217817-10-2
PubChem CID 10633702
ChEMBL ID CHEMBL463902
*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: Guaianes

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: 238.37 ALogp: 2.7
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.684

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.468 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.046 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.523 Plasma Protein Binding (PPB): 60.92%
Volume Distribution (VD): 1.14 Fu: 34.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.411
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.857
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.115
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.197
CYP3A4-inhibitor: 0.256 CYP3A4-substrate: 0.514

ADMET: Excretion

Clearance (CL): 10.467 Half-life (T1/2): 0.268

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.408
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.328 Maximum Recommended Daily Dose: 0.157
Skin Sensitization: 0.833 Carcinogencity: 0.848
Eye Corrosion: 0.984 Eye Irritation: 0.972
Respiratory Toxicity: 0.966
*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
ENC005066 1.000 D0I2SD 0.314
ENC005497 1.000 D00VZZ 0.313
ENC002124 0.607 D06AEO 0.303
ENC001836 0.410 D04GJN 0.299
ENC002222 0.397 D0B4RU 0.298
ENC001079 0.387 D0L2LS 0.294
ENC002289 0.373 D0U3GL 0.293
ENC000411 0.370 D0Z1XD 0.293
ENC005065 0.358 D0Q6NZ 0.291
ENC003624 0.358 D07QKN 0.283
*Note: the compound similarity was calculated by RDKIT.