Natural Product: ENC002099

NPs Basic Information

Download MOL File
Name
Conidiogenol
Molecular Formula C20H34O2
IUPAC Name*
(1R,2R,3R,5R,6R,9S,10R,14R)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol
SMILES
C[C@H]1[C@@H](C[C@H]([C@]2([C@@]13C[C@]4(CCC([C@H]4[C@@H]3CC2)(C)C)C)C)O)O
InChI
InChI=1S/C20H34O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-16,21-22H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18+,19-,20-/m0/s1
InChIKey
PGVUQRGISXSKPM-TVJCRXAUSA-N
Synonyms
Conidiogenol; (-)-conidiogenol; CHEBI:189094; (1R,2R,4R,4aR,6aS,6bR,9aR,10aR)-1,4a,7,7,9a-pentamethyltetradecahydropentaleno[1,2-c]indene-2,4-diol
CAS NA
PubChem CID 11023190
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: 306.5 ALogp: 4.9
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.805 MDCK Permeability: 0.00006020
Pgp-inhibitor: 0.001 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.826

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.094 Plasma Protein Binding (PPB): 88.35%
Volume Distribution (VD): 0.932 Fu: 10.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.406
CYP2C19-inhibitor: 0.063 CYP2C19-substrate: 0.9
CYP2C9-inhibitor: 0.331 CYP2C9-substrate: 0.763
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.446
CYP3A4-inhibitor: 0.544 CYP3A4-substrate: 0.281

ADMET: Excretion

Clearance (CL): 4.877 Half-life (T1/2): 0.321

ADMET: Toxicity

hERG Blockers: 0.242 Human Hepatotoxicity (H-HT): 0.126
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.151 Maximum Recommended Daily Dose: 0.381
Skin Sensitization: 0.844 Carcinogencity: 0.02
Eye Corrosion: 0.911 Eye Irritation: 0.937
Respiratory Toxicity: 0.882
*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
ENC003804 0.532 D0I2SD 0.309
ENC002545 0.526 D0X7XG 0.306
ENC003581 0.519 D0L2LS 0.305
ENC002547 0.457 D0Z1XD 0.290
ENC004410 0.439 D0U3GL 0.290
ENC002546 0.422 D0Q6NZ 0.289
ENC002221 0.417 D03XOC 0.286
ENC005300 0.417 D0P0HT 0.284
ENC002539 0.417 D03ZTE 0.271
ENC003219 0.415 D0G3SH 0.271
*Note: the compound similarity was calculated by RDKIT.