Natural Product: ENC005769

NPs Basic Information

Download MOL File
Name
Xenoacremone G
Molecular Formula C29H33NO4
IUPAC Name*
13-ethenyl-19-hydroxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,16(26),21,24-pentaene-15,17-dione
SMILES
C=CC1C=CC2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(O)C=C(C(=O)N4)C(=O)C1C23
InChI
InChI=1S/C29H33NO4/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/h4-10,14-16,18,20-21,23-25,27,33H,1,11-13H2,2-3H3,(H,30,32)/t15-,16+,18-,20-,21+,23-,24-,25+,27-,29-/m1/s1
InChIKey
QRNDDJJVIFLUFC-JWXOWHJWSA-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: Phenylpropanoids and poly
      • Class: Macrolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolactams

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: 459.59 ALogp: 3.8
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: 0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.706 MDCK Permeability: 0.00017162
Pgp-inhibitor: 0.904 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.088 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.654 Plasma Protein Binding (PPB): 99.58%
Volume Distribution (VD): 1.979 Fu: 1.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.15 CYP1A2-substrate: 0.826
CYP2C19-inhibitor: 0.865 CYP2C19-substrate: 0.853
CYP2C9-inhibitor: 0.801 CYP2C9-substrate: 0.1
CYP2D6-inhibitor: 0.12 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.968 CYP3A4-substrate: 0.858

ADMET: Excretion

Clearance (CL): 3.296 Half-life (T1/2): 0.039

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.892 AMES Toxicity: 0.129
Rat Oral Acute Toxicity: 0.93 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.025 Carcinogencity: 0.08
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.92
*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 0.730 D0VA0I 0.244
ENC005135 0.711 D01XDL 0.198
ENC003137 0.647 D06WTZ 0.197
ENC005766 0.598 D0V3ZA 0.197
ENC005768 0.579 D0H0ND 0.195
ENC005767 0.492 D09NNH 0.191
ENC003349 0.485 D09NIA 0.191
ENC003606 0.479 D02FEM 0.189
ENC005366 0.479 D01JGV 0.188
ENC005320 0.453 D0U7GP 0.188
*Note: the compound similarity was calculated by RDKIT.