Natural Product: ENC002921

NPs Basic Information

Download MOL File
Name
Diaporol E
Molecular Formula C15H26O2
IUPAC Name*
(2R,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
SMILES
CC1=C([C@]2(CCCC([C@@H]2C[C@H]1O)(C)C)C)CO
InChI
InChI=1S/C15H26O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h12-13,16-17H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
InChIKey
SVWKODBBWFMLHM-VNHYZAJKSA-N
Synonyms
Diaporol E; CHEMBL2152461
CAS NA
PubChem CID 71454807
ChEMBL ID CHEMBL2152461
*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: 238.37 ALogp: 2.4
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: -4.573 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.028 Pgp-substrate: 0.241
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.316
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.363 Plasma Protein Binding (PPB): 78.40%
Volume Distribution (VD): 1.394 Fu: 18.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.303
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.875
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.272
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.132
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.343

ADMET: Excretion

Clearance (CL): 8.29 Half-life (T1/2): 0.342

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.136
Drug-inuced Liver Injury (DILI): 0.083 AMES Toxicity: 0.193
Rat Oral Acute Toxicity: 0.808 Maximum Recommended Daily Dose: 0.938
Skin Sensitization: 0.635 Carcinogencity: 0.226
Eye Corrosion: 0.928 Eye Irritation: 0.974
Respiratory Toxicity: 0.964
*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.