Natural Product: ENC005392

NPs Basic Information

Download MOL File
Name
secoemestrin D
Molecular Formula C27H24N2O8S4
IUPAC Name*
[12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl]3-hydroxy-4-methoxybenzoate
SMILES
COc1ccc(C(=O)OC2C=COC=C3CC45SSSSC(Cc6ccc(O)cc6)(C(=O)N4C32)N(C)C5=O)cc1O
InChI
InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1
InChIKey
ONXASDRNDFVLMR-DOQQYFFYSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: P-methoxybenzoic acids an

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: 632.76 ALogp: 4.5
HBD: 2 HBA: 12
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 125.8 Aromatic Rings: 7
Heavy Atoms: 41 QED Weighted: 0.342

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.346 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.773 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.729 Plasma Protein Binding (PPB): 91.23%
Volume Distribution (VD): 0.787 Fu: 21.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.152 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.99 CYP2C19-substrate: 0.743
CYP2C9-inhibitor: 0.972 CYP2C9-substrate: 0.87
CYP2D6-inhibitor: 0.758 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.968 CYP3A4-substrate: 0.973

ADMET: Excretion

Clearance (CL): 8.576 Half-life (T1/2): 0.12

ADMET: Toxicity

hERG Blockers: 0.127 Human Hepatotoxicity (H-HT): 0.094
Drug-inuced Liver Injury (DILI): 0.941 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.921 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.339 Carcinogencity: 0.98
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.839
*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
ENC002193 0.367 D0Q9ON 0.266
ENC005414 0.326 D07MGA 0.255
ENC003597 0.320 D01XBA 0.250
ENC000134 0.318 D05DVP 0.247
ENC002571 0.315 D0S5RZ 0.245
ENC003721 0.313 D0JC9N 0.241
ENC002587 0.311 D0L0SW 0.241
ENC003498 0.310 D0JY8T 0.239
ENC002376 0.310 D0VU8Q 0.238
ENC002900 0.308 D06HBQ 0.237
*Note: the compound similarity was calculated by RDKIT.