Natural Product: ENC005145

NPs Basic Information

Download MOL File
Name
7β-hydroxy-3-epigitoxigenin
Molecular Formula C23H34O6
IUPAC Name*
3-(3,7,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILES
CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O
InChI
InChI=1S/C23H34O6/c1-21-5-3-14(24)8-13(21)9-16(25)20-15(21)4-6-22(2)19(12-7-18(27)29-11-12)17(26)10-23(20,22)28/h7,13-17,19-20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16-,17-,19-,20-,21-,22+,23-/m0/s1
InChIKey
UHWSUZAFPMXQNI-LIRDTKSUSA-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: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Steroid lactones
          • Direct Parent: Cardenolides and derivati

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: 406.52 ALogp: 1.5
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.2 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.497

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.232 MDCK Permeability: 0.00004950
Pgp-inhibitor: 0 Pgp-substrate: 0.099
Human Intestinal Absorption (HIA): 0.866 20% Bioavailability (F20%): 0.972
30% Bioavailability (F30%): 0.892

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.881 Plasma Protein Binding (PPB): 88.50%
Volume Distribution (VD): 2.603 Fu: 18.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.685
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.58
CYP2C9-inhibitor: 0.064 CYP2C9-substrate: 0.813
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.25
CYP3A4-inhibitor: 0.067 CYP3A4-substrate: 0.161

ADMET: Excretion

Clearance (CL): 17.936 Half-life (T1/2): 0.169

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.294
Drug-inuced Liver Injury (DILI): 0.014 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.97 Maximum Recommended Daily Dose: 0.852
Skin Sensitization: 0.187 Carcinogencity: 0.078
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.809
*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.