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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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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:

*Note: the compound similarity was calculated by RDKIT.