Natural Product: ENC002529

NPs Basic Information

Download MOL File
Name
Chaetomugilin F
Molecular Formula C23H25ClO5
IUPAC Name*
(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)C4=C(O3)[C@@H]([C@H](OC4=O)C)C)C)Cl
InChI
InChI=1S/C23H25ClO5/c1-6-11(2)7-8-14-9-15-16(10-27-14)18-17-20(12(3)13(4)28-22(17)26)29-23(18,5)21(25)19(15)24/h7-13,18H,6H2,1-5H3/b8-7+/t11-,12+,13+,18+,23-/m0/s1
InChIKey
PQCNMEKFPHIIHE-QESWSWRDSA-N
Synonyms
Chaetomugilin F; CHEMBL3621758; (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione; 1098081-42-5
CAS NA
PubChem CID 25141203
ChEMBL ID CHEMBL3621758
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 416.9 ALogp: 4.2
HBD: 0 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 61.8 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.596

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.735 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0.998 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.062 Plasma Protein Binding (PPB): 82.78%
Volume Distribution (VD): 2.722 Fu: 11.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.367
CYP2C19-inhibitor: 0.959 CYP2C19-substrate: 0.601
CYP2C9-inhibitor: 0.926 CYP2C9-substrate: 0.027
CYP2D6-inhibitor: 0.921 CYP2D6-substrate: 0.018
CYP3A4-inhibitor: 0.957 CYP3A4-substrate: 0.677

ADMET: Excretion

Clearance (CL): 3.855 Half-life (T1/2): 0.062

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.956
Drug-inuced Liver Injury (DILI): 0.931 AMES Toxicity: 0.208
Rat Oral Acute Toxicity: 0.874 Maximum Recommended Daily Dose: 0.908
Skin Sensitization: 0.94 Carcinogencity: 0.849
Eye Corrosion: 0.013 Eye Irritation: 0.044
Respiratory Toxicity: 0.984
*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 0.616 D0C1SF 0.231
ENC002533 0.598 D0K7LU 0.208
ENC002613 0.554 D02GAC 0.188
ENC002501 0.500 D0R6RC 0.187
ENC002525 0.495 D0F4ZY 0.182
ENC001874 0.486 D0S0LZ 0.181
ENC002612 0.480 D0R9WP 0.173
ENC004258 0.473 D08NQZ 0.173
ENC005844 0.471 D0O6KE 0.172
ENC005878 0.471 D0J2NK 0.170
*Note: the compound similarity was calculated by RDKIT.