Natural Product: ENC005770

NPs Basic Information

Download MOL File
Name
xenoacremone H
Molecular Formula C29H35NO4
IUPAC Name*
13-ethenyl-19-hydroxy-5,7-dimethyl-18-oxa-20-azahexacyclo[17.2.2.13,10.117,19.04,9.014,36]pentacosa-1(21),11,17(24),22-tetraene-15,21-dione
SMILES
C=CC1C=CC2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(O)CC(C(=O)N4)C(=O)C1C23
InChI
InChI=1S/C29H35NO4/c1-4-18-7-10-20-21-12-15(2)11-16(3)23(21)27-25(20)24(18)26(31)22-14-29(33,30-28(22)32)13-17-5-8-19(34-27)9-6-17/h4-10,15-16,18,20-25,27,33H,1,11-14H2,2-3H3,(H,30,32)/t15-,16+,18-,20+,21+,22+,23-,24+,25+,27-,29-/m1/s1
InChIKey
NZJRFVHZFAKZDF-WIDCEILXSA-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: 461.6 ALogp: 3.9
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 7
Heavy Atoms: 34 QED Weighted: 0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.656 MDCK Permeability: 0.00024900
Pgp-inhibitor: 0.054 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.101 20% Bioavailability (F20%): 0.05
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.441 Plasma Protein Binding (PPB): 97.93%
Volume Distribution (VD): 1.379 Fu: 2.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.897
CYP2C19-inhibitor: 0.786 CYP2C19-substrate: 0.887
CYP2C9-inhibitor: 0.371 CYP2C9-substrate: 0.098
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.394
CYP3A4-inhibitor: 0.924 CYP3A4-substrate: 0.843

ADMET: Excretion

Clearance (CL): 9.345 Half-life (T1/2): 0.046

ADMET: Toxicity

hERG Blockers: 0.059 Human Hepatotoxicity (H-HT): 0.048
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.989 Maximum Recommended Daily Dose: 0.956
Skin Sensitization: 0.034 Carcinogencity: 0.039
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.924
*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
ENC005769 0.730 D0VA0I 0.236
ENC005135 0.726 D02FEM 0.202
ENC005766 0.667 D01XDL 0.198
ENC003349 0.647 D06WTZ 0.197
ENC005768 0.579 D0H0ND 0.195
ENC004853 0.547 D0V4WD 0.194
ENC005320 0.543 D0V3ZA 0.190
ENC004852 0.504 D0I5DS 0.190
ENC005767 0.492 D0U7GP 0.188
ENC003137 0.485 D03IKT 0.188
*Note: the compound similarity was calculated by RDKIT.