Natural Product: ENC004254

NPs Basic Information

Download MOL File
Name
(6Z,14Z)-10-acetyl-1,22,29-trihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
Molecular Formula C29H38O10
IUPAC Name*
(6Z,14Z)-10-acetyl-1,22,29-trihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
SMILES
CC(=O)C12CC/C=C\C(=O)OC3CC4C5(C3(C6(CCC(C(C5)C6O4)(C)O)COC(=O)/C=C(\C1O)/CCO2)C)O
InChI
InChI=1S/C29H38O10/c1-16(30)28-8-5-4-6-21(31)38-19-13-20-29(35)14-18-24(39-20)27(26(19,29)3,10-9-25(18,2)34)15-36-22(32)12-17(23(28)33)7-11-37-28/h4,6,12,18-20,23-24,33-35H,5,7-11,13-15H2,1-3H3/b6-4-,17-12-
InChIKey
HGVKMRAJPCHSPC-OHZMSVKISA-N
Synonyms
Myrothecine A; BS-1421
CAS NA
PubChem CID 156023522
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 546.6 ALogp: 0.6
HBD: 3 HBA: 10
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 149.0 Aromatic Rings: 7
Heavy Atoms: 39 QED Weighted: 0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.253 MDCK Permeability: 0.00002210
Pgp-inhibitor: 0.834 Pgp-substrate: 0.066
Human Intestinal Absorption (HIA): 0.169 20% Bioavailability (F20%): 0.597
30% Bioavailability (F30%): 0.867

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.898 Plasma Protein Binding (PPB): 30.04%
Volume Distribution (VD): 0.403 Fu: 47.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.792
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.643
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.049
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.069
CYP3A4-inhibitor: 0.444 CYP3A4-substrate: 0.881

ADMET: Excretion

Clearance (CL): 11.296 Half-life (T1/2): 0.298

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.154
Drug-inuced Liver Injury (DILI): 0.443 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.936 Maximum Recommended Daily Dose: 0.74
Skin Sensitization: 0.007 Carcinogencity: 0.84
Eye Corrosion: 0.004 Eye Irritation: 0.013
Respiratory Toxicity: 0.026
*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
ENC004392 0.783 D06XHC 0.292
ENC004393 0.754 D0M2QH 0.286
ENC004446 0.646 D0Q4SD 0.280
ENC002026 0.584 D0P0HT 0.277
ENC003310 0.435 D0I2SD 0.275
ENC003943 0.394 D0EP0C 0.268
ENC004774 0.377 D02JNM 0.267
ENC002696 0.375 D04GJN 0.266
ENC002240 0.373 D08PIQ 0.266
ENC004775 0.372 D09WYX 0.265
*Note: the compound similarity was calculated by RDKIT.