Natural Product: ENC005527

NPs Basic Information

Download MOL File
Name
11-oxoursonic acid benzyl ester
Molecular Formula C37H50O4
IUPAC Name*
benzyl1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
SMILES
CC1CCC2(C(=O)OCc3ccccc3)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C
InChI
InChI=1S/C37H50O4/c1-23-13-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)21-27(38)31-34(5)16-15-29(39)33(3,4)28(34)14-17-36(31,35)7/h8-12,21,23-24,28,30-31H,13-20,22H2,1-7H3/t23-,24+,28?,30-,31-,34+,35-,36-,37+/m1/s1
InChIKey
PSTOCWRTKWGFIS-SPSMWYAASA-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: Prenol lipids
        • Subclass: Triterpenoids
          • Direct Parent: Triterpenoids

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: 558.8 ALogp: 8.1
HBD: 0 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 60.4 Aromatic Rings: 6
Heavy Atoms: 41 QED Weighted: 0.333

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.238 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.984 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.746

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.592 Plasma Protein Binding (PPB): 99.26%
Volume Distribution (VD): 1.459 Fu: 1.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.553
CYP2C19-inhibitor: 0.235 CYP2C19-substrate: 0.976
CYP2C9-inhibitor: 0.338 CYP2C9-substrate: 0.304
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.859 CYP3A4-substrate: 0.928

ADMET: Excretion

Clearance (CL): 15.561 Half-life (T1/2): 0.033

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.133
Drug-inuced Liver Injury (DILI): 0.399 AMES Toxicity: 0.103
Rat Oral Acute Toxicity: 0.882 Maximum Recommended Daily Dose: 0.49
Skin Sensitization: 0.025 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.612
Respiratory Toxicity: 0.956
*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.