Natural Product: ENC005218

NPs Basic Information

Download MOL File
Name
1-propanone,3-hydroxy-1-(1,2,4a,5,6,7,8,8a-octahydro-2,5-dihydroxy-1,2,6-trimethyl-1-naphthalenyl)
Molecular Formula C16H26O4
IUPAC Name*
1-(2,5-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)-3-hydroxypropan-1-one
SMILES
CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1O
InChI
InChI=1S/C16H26O4/c1-10-4-5-12-11(14(10)19)6-8-15(2,20)16(12,3)13(18)7-9-17/h6,8,10-12,14,17,19-20H,4-5,7,9H2,1-3H3/t10-,11-,12+,14+,15-,16+/m1/s1
InChIKey
VMRWCFALRZJYOL-NQMKFHIASA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 282.38 ALogp: 1.3
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.689

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.47 MDCK Permeability: 0.00005760
Pgp-inhibitor: 0 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.388 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.963 Plasma Protein Binding (PPB): 18.00%
Volume Distribution (VD): 0.621 Fu: 58.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.735
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.869
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.334
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.286 CYP3A4-substrate: 0.761

ADMET: Excretion

Clearance (CL): 5.41 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.198
Drug-inuced Liver Injury (DILI): 0.098 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.372 Maximum Recommended Daily Dose: 0.075
Skin Sensitization: 0.049 Carcinogencity: 0.068
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.262
*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.