Natural Product: ENC005766

NPs Basic Information

Download MOL File
Name
Xenoacremone D
Molecular Formula C29H35NO5
IUPAC Name*
3,22-dihydroxy-10,12-dimethyl-15-oxa-23-azaheptacyclo[12.9.3.216,19.11,22.04,9.010,26.025,28]triaconta-5,16(27),17,19(26)-tetraene-24,29-dione
SMILES
CC1CC(C)C2C(C1)C1C=CC3C(O)CC45CC(O)(Cc6ccc(cc6)OC2C1C3C4=O)NC5=O
InChI
InChI=1S/C29H35NO5/c1-14-9-15(2)22-20(10-14)18-7-8-19-21(31)12-28-13-29(34,30-27(28)33)11-16-3-5-17(6-4-16)35-25(22)23(18)24(19)26(28)32/h3-8,14-15,18-25,31,34H,9-13H2,1-2H3,(H,30,33)/t14-,15+,18+,19-,20+,21-,22-,23+,24+,25+,28+,29-/m1/s1
InChIKey
LRYAMUIPQBLDBG-QHHMGBMXSA-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: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Prostaglandins and relate

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: 477.6 ALogp: 2.9
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 8
Heavy Atoms: 35 QED Weighted: 0.392

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.849 MDCK Permeability: 0.00028022
Pgp-inhibitor: 0.003 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.145 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.389 Plasma Protein Binding (PPB): 96.18%
Volume Distribution (VD): 2.227 Fu: 3.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.913
CYP2C19-inhibitor: 0.405 CYP2C19-substrate: 0.904
CYP2C9-inhibitor: 0.137 CYP2C9-substrate: 0.175
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.963 CYP3A4-substrate: 0.911

ADMET: Excretion

Clearance (CL): 16.654 Half-life (T1/2): 0.046

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.212
Drug-inuced Liver Injury (DILI): 0.678 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.982 Maximum Recommended Daily Dose: 0.913
Skin Sensitization: 0.01 Carcinogencity: 0.104
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.854
*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
ENC005770 0.667 D02FEM 0.225
ENC005135 0.636 D0VA0I 0.224
ENC005769 0.598 D03IKT 0.217
ENC005768 0.578 D0W2EK 0.214
ENC003851 0.545 D08PIQ 0.211
ENC005767 0.493 D01XDL 0.209
ENC005366 0.489 D0F1EX 0.208
ENC003606 0.489 D0V9DZ 0.203
ENC003349 0.453 D0I5DS 0.203
ENC004852 0.430 D04SFH 0.201
*Note: the compound similarity was calculated by RDKIT.