Natural Product: ENC002457

NPs Basic Information

Download MOL File
Name
Conocenol B
Molecular Formula C15H26O3
IUPAC Name*
(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
SMILES
C[C@H]1[C@H](C[C@@H](C(=C2[C@H]1CC(C2)(C)C)CO)CO)O
InChI
InChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1
InChIKey
GPDUBFUNTPFFDM-PUHVVEEASA-N
Synonyms
Conocenol B
CAS NA
PubChem CID 23643843
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Secondary alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 254.36 ALogp: 0.8
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.001 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.927
30% Bioavailability (F30%): 0.026

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.099 Plasma Protein Binding (PPB): 45.38%
Volume Distribution (VD): 0.859 Fu: 59.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.601
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.305
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.259

ADMET: Excretion

Clearance (CL): 9.885 Half-life (T1/2): 0.752

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.165
Drug-inuced Liver Injury (DILI): 0.473 AMES Toxicity: 0.167
Rat Oral Acute Toxicity: 0.447 Maximum Recommended Daily Dose: 0.814
Skin Sensitization: 0.456 Carcinogencity: 0.841
Eye Corrosion: 0.094 Eye Irritation: 0.45
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:

*Note: the compound similarity was calculated by RDKIT.