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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001394 0.496 D0TB8C 0.325
ENC002033 0.376 D06CWH 0.285
ENC005544 0.349 D0P2IT 0.284
ENC002118 0.335 D0I2SD 0.275
ENC001745 0.335 D0EP0C 0.268
ENC003130 0.320 D0X4RS 0.263
ENC005398 0.315 D0Q4SD 0.263
ENC003565 0.312 D02CNR 0.258
ENC005403 0.306 D0W5LS 0.258
ENC002746 0.303 D04GJN 0.257
*Note: the compound similarity was calculated by RDKIT.