Natural Product: ENC003487

NPs Basic Information

Download MOL File
Name
Integracide J
Molecular Formula C39H54O7
IUPAC Name*
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)C5=CC=C(C=C5)O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C39H54O7/c1-21(2)22(3)10-11-23(4)28-17-18-29-27-16-19-31-37(6,7)34(46-36(44)25-12-14-26(41)15-13-25)30(42)20-38(31,8)32(27)33(43)35(39(28,29)9)45-24(5)40/h12-15,18,21,23,28,30-31,33-35,41-43H,3,10-11,16-17,19-20H2,1-2,4-9H3/t23-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
InChIKey
JYCKOXOSAKTEMU-HHBYHREBSA-N
Synonyms
Integracide J; CHEMBL4444757
CAS NA
PubChem CID 134692985
ChEMBL ID CHEMBL4444757
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 634.8 ALogp: 7.5
HBD: 3 HBA: 7
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 113.0 Aromatic Rings: 5
Heavy Atoms: 46 QED Weighted: 0.202

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.23 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.999 Pgp-substrate: 0.322
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.524

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 99.20%
Volume Distribution (VD): 1.821 Fu: 3.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.08 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.229 CYP2C19-substrate: 0.31
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.934
CYP2D6-inhibitor: 0.861 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.77 CYP3A4-substrate: 0.649

ADMET: Excretion

Clearance (CL): 3.285 Half-life (T1/2): 0.572

ADMET: Toxicity

hERG Blockers: 0.209 Human Hepatotoxicity (H-HT): 0.415
Drug-inuced Liver Injury (DILI): 0.398 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.079 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.331 Carcinogencity: 0.008
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.914
*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.