Natural Product: ENC005143

NPs Basic Information

Download MOL File
Name
3-dimethylacetal-7β-hydroxygitoxigenin
Molecular Formula C25H38O8
IUPAC Name*
3-(7,12,14,16-tetrahydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILES
COC1(OC)CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C4=CC(=O)OC4)C(O)CC32O)C1
InChI
InChI=1S/C25H38O8/c1-22-5-6-24(31-3,32-4)10-14(22)8-16(26)21-15(22)9-18(28)23(2)20(13-7-19(29)33-12-13)17(27)11-25(21,23)30/h7,14-18,20-21,26-28,30H,5-6,8-12H2,1-4H3/t14-,15+,16+,17+,18-,20+,21+,22+,23-,25+/m1/s1
InChIKey
MJCMCGSETCCXFJ-KGMOVPSNSA-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: 466.57 ALogp: 1.1
HBD: 4 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 125.7 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00018781
Pgp-inhibitor: 0 Pgp-substrate: 0.901
Human Intestinal Absorption (HIA): 0.826 20% Bioavailability (F20%): 0.88
30% Bioavailability (F30%): 0.446

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.772 Plasma Protein Binding (PPB): 43.04%
Volume Distribution (VD): 3.119 Fu: 50.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.757
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.667
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.251
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 10.167 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.336
Drug-inuced Liver Injury (DILI): 0.009 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.983 Maximum Recommended Daily Dose: 0.575
Skin Sensitization: 0.241 Carcinogencity: 0.075
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.192
*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.