Natural Product: ENC001078

NPs Basic Information

Download MOL File
Name
Debneyol
Molecular Formula C15H26O2
IUPAC Name*
(2S)-2-[(2R,8R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
SMILES
C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O
InChI
InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKey
XJXXJYGANFEEDD-NMFUWQPSSA-N
Synonyms
Debneyol; 99694-82-3; (2S)-2-[(2R,8R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol; C09653; CHEBI:4343; DTXSID50331811; HY-N10058; CS-0254728; Q27106342
CAS 99694-82-3
PubChem CID 442364
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: Eremophilane, 8,9-secoere

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: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.72

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.42 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.125
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.334 Plasma Protein Binding (PPB): 94.30%
Volume Distribution (VD): 1.002 Fu: 3.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.221 CYP1A2-substrate: 0.231
CYP2C19-inhibitor: 0.132 CYP2C19-substrate: 0.862
CYP2C9-inhibitor: 0.177 CYP2C9-substrate: 0.219
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.202
CYP3A4-inhibitor: 0.389 CYP3A4-substrate: 0.317

ADMET: Excretion

Clearance (CL): 7.906 Half-life (T1/2): 0.639

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.07 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.135
Skin Sensitization: 0.797 Carcinogencity: 0.348
Eye Corrosion: 0.352 Eye Irritation: 0.978
Respiratory Toxicity: 0.117
*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
ENC001437 0.554 D07QKN 0.279
ENC001829 0.554 D0K0EK 0.250
ENC005062 0.460 D0B4RU 0.236
ENC004545 0.455 D0CW1P 0.235
ENC004723 0.412 D07DVK 0.235
ENC004725 0.412 D0IT2G 0.235
ENC001832 0.403 D0KR5B 0.232
ENC001183 0.403 D0CZ1Q 0.227
ENC001924 0.403 D0I5DS 0.227
ENC006100 0.400 D03HYX 0.222
*Note: the compound similarity was calculated by RDKIT.