Natural Product: ENC002400

NPs Basic Information

Download MOL File
Name
Dehydroergosterol 3,5-dinitrobenzoate
Molecular Formula C35H44N2O6
IUPAC Name*
[(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C
InChI
InChI=1S/C35H44N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,14,17-18,20-23,28,30-31H,11-13,15-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,34-,35+/m0/s1
InChIKey
NLLQYDBMCPAJHT-IZFBALMBSA-N
Synonyms
Dehydroergosterol 3,5-dinitrobenzoate; Dehydroergosteryl 3,5-dinitrobenzoate; 9(11)-Dehydroergosterol 3,5-dinitrobenzoate; 9(11)-Dehydroergosteryl 3,5-dinitrobenzoate; (22E)-Ergosta-5,7,9(11),22-tetraen-3-yl 3,5-dinitrobenzoate #
CAS NA
PubChem CID 21159991
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Ergostane steroids
          • Direct Parent: Ergostane steroids

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: 588.7 ALogp: 8.8
HBD: 0 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 118.0 Aromatic Rings: 5
Heavy Atoms: 43 QED Weighted: 0.115

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.845 MDCK Permeability: 0.00011425
Pgp-inhibitor: 1 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.597

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 100.68%
Volume Distribution (VD): 1.821 Fu: 2.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.132 CYP1A2-substrate: 0.38
CYP2C19-inhibitor: 0.897 CYP2C19-substrate: 0.613
CYP2C9-inhibitor: 0.782 CYP2C9-substrate: 0.121
CYP2D6-inhibitor: 0.79 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.86 CYP3A4-substrate: 0.855

ADMET: Excretion

Clearance (CL): 0.734 Half-life (T1/2): 0.064

ADMET: Toxicity

hERG Blockers: 0.183 Human Hepatotoxicity (H-HT): 0.676
Drug-inuced Liver Injury (DILI): 0.167 AMES Toxicity: 0.838
Rat Oral Acute Toxicity: 0.958 Maximum Recommended Daily Dose: 0.963
Skin Sensitization: 0.712 Carcinogencity: 0.096
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.919
*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
ENC001721 0.695 D0G8OC 0.329
ENC004739 0.435 D06JPB 0.329
ENC006033 0.408 D0G5CF 0.316
ENC001092 0.404 D06CNP 0.256
ENC005258 0.404 D0N1TP 0.242
ENC005707 0.404 D0Y7LD 0.233
ENC004738 0.404 D0FW2A 0.226
ENC002665 0.394 D01QUS 0.226
ENC006032 0.388 D08SVH 0.220
ENC003678 0.385 D0K5WS 0.217
*Note: the compound similarity was calculated by RDKIT.