Natural Product: ENC004258

NPs Basic Information

Download MOL File
Name
Chaetoviridin K
Molecular Formula C23H27ClO7
IUPAC Name*
(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-5-(3-hydroxy-3-methylpent-1-enyl)-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES
CCC(C)(C=CC1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl)O
InChI
InChI=1S/C23H27ClO7/c1-6-21(4,27)8-7-13-9-14-15(10-29-13)16-17-20(26)30-12(3)11(2)23(17,28)31-22(16,5)19(25)18(14)24/h7-12,16-17,27-28H,6H2,1-5H3/t11-,12-,16-,17+,21?,22+,23-/m1/s1
InChIKey
AHSSGPXZWGCGLY-ITCBJJPFSA-N
Synonyms
Chaetoviridin K
CAS NA
PubChem CID 156580446
ChEMBL ID NA
*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: 450.9 ALogp: 1.9
HBD: 2 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.632

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.684 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0.027 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.081 20% Bioavailability (F20%): 0.895
30% Bioavailability (F30%): 0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.986 Plasma Protein Binding (PPB): 76.07%
Volume Distribution (VD): 1.922 Fu: 18.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.551 CYP1A2-substrate: 0.539
CYP2C19-inhibitor: 0.544 CYP2C19-substrate: 0.718
CYP2C9-inhibitor: 0.29 CYP2C9-substrate: 0.015
CYP2D6-inhibitor: 0.356 CYP2D6-substrate: 0.022
CYP3A4-inhibitor: 0.91 CYP3A4-substrate: 0.748

ADMET: Excretion

Clearance (CL): 7.743 Half-life (T1/2): 0.14

ADMET: Toxicity

hERG Blockers: 0.194 Human Hepatotoxicity (H-HT): 0.958
Drug-inuced Liver Injury (DILI): 0.774 AMES Toxicity: 0.062
Rat Oral Acute Toxicity: 0.937 Maximum Recommended Daily Dose: 0.891
Skin Sensitization: 0.923 Carcinogencity: 0.829
Eye Corrosion: 0.004 Eye Irritation: 0.022
Respiratory Toxicity: 0.982
*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 0.783 D0G6AB 0.208
ENC002501 0.747 D0KR9U 0.206
ENC002533 0.637 D0I5DS 0.200
ENC005231 0.505 D0K7LU 0.200
ENC002529 0.473 D0C1SF 0.194
ENC002613 0.438 D0C8HR 0.191
ENC002611 0.417 D02GAC 0.190
ENC001876 0.387 D0J2NK 0.190
ENC005844 0.377 D0R6RC 0.190
ENC005878 0.377 D02IQY 0.188
*Note: the compound similarity was calculated by RDKIT.