Natural Product: ENC003781

NPs Basic Information

Download MOL File
Name
Peaurantiogriseol A
Molecular Formula C16H26O3
IUPAC Name*
1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILES
C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C[C@@H]([C@]2(C)C(=O)CCO)C
InChI
InChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1
InChIKey
QICPCLSKODQDII-RNUZFXTQSA-N
Synonyms
Peaurantiogriseol A
CAS NA
PubChem CID 139588227
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Beta-hydroxy ketones

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: 266.38 ALogp: 1.9
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00003950
Pgp-inhibitor: 0.813 Pgp-substrate: 0.714
Human Intestinal Absorption (HIA): 0.061 20% Bioavailability (F20%): 0.031
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.973 Plasma Protein Binding (PPB): 41.24%
Volume Distribution (VD): 0.838 Fu: 36.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.227 CYP1A2-substrate: 0.786
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.837
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.116
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.215 CYP3A4-substrate: 0.269

ADMET: Excretion

Clearance (CL): 13.959 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.276
Drug-inuced Liver Injury (DILI): 0.1 AMES Toxicity: 0.081
Rat Oral Acute Toxicity: 0.814 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.342 Carcinogencity: 0.465
Eye Corrosion: 0.951 Eye Irritation: 0.92
Respiratory Toxicity: 0.959
*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.