Natural Product: ENC002533

NPs Basic Information

Download MOL File
Name
Chaetomugilin E
Molecular Formula C24H29ClO6
IUPAC Name*
(1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)OC)C)C)C)Cl
InChI
InChI=1S/C24H29ClO6/c1-7-12(2)8-9-15-10-16-17(11-29-15)18-19-22(27)30-14(4)13(3)24(19,28-6)31-23(18,5)21(26)20(16)25/h8-14,18-19H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1
InChIKey
XGXRGYADYVZCTF-OPLDBLFRSA-N
Synonyms
Chaetomugilin E; CHEMBL3621757; (1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione; 1098081-40-3
CAS NA
PubChem CID 25148535
ChEMBL ID CHEMBL3621757
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Delta valerolactones
          • Direct Parent: Delta valerolactones

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: 448.9 ALogp: 3.8
HBD: 0 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 71.1 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.607 MDCK Permeability: 0.00001320
Pgp-inhibitor: 0.051 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.299
30% Bioavailability (F30%): 0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 77.93%
Volume Distribution (VD): 2.505 Fu: 18.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.907 CYP1A2-substrate: 0.838
CYP2C19-inhibitor: 0.862 CYP2C19-substrate: 0.77
CYP2C9-inhibitor: 0.761 CYP2C9-substrate: 0.014
CYP2D6-inhibitor: 0.816 CYP2D6-substrate: 0.05
CYP3A4-inhibitor: 0.953 CYP3A4-substrate: 0.685

ADMET: Excretion

Clearance (CL): 8.304 Half-life (T1/2): 0.064

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.99
Drug-inuced Liver Injury (DILI): 0.944 AMES Toxicity: 0.143
Rat Oral Acute Toxicity: 0.857 Maximum Recommended Daily Dose: 0.813
Skin Sensitization: 0.919 Carcinogencity: 0.75
Eye Corrosion: 0.195 Eye Irritation: 0.072
Respiratory Toxicity: 0.986
*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
ENC002532 0.813 D0C1SF 0.211
ENC002501 0.670 D0K7LU 0.198
ENC004258 0.637 D09HNR 0.180
ENC002529 0.598 D06WTZ 0.180
ENC005231 0.585 D0G6AB 0.177
ENC002613 0.558 D0E9KA 0.177
ENC002612 0.458 D00OAY 0.177
ENC002611 0.451 D0VA0I 0.176
ENC005844 0.450 D0F4ZY 0.175
ENC005878 0.450 D0L7LC 0.174
*Note: the compound similarity was calculated by RDKIT.