Natural Product: ENC005222

NPs Basic Information

Download MOL File
Name
(E,E)-6-(6′,7′-dihydroxy-2′,4′-octadienoyl)-strobilactone A
Molecular Formula C24H34O7
IUPAC Name*
(9b-hydroxy-7,7,9a-trimethyl-1-oxo-3,5,5a,6,8,9-hexahydrobenzo[e][2]benzofuran-5-yl)7,8-dihydroxynona-2,4-dienoate
SMILES
CC(O)C(O)CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCC(C)(C)CC12
InChI
InChI=1S/C24H34O7/c1-15(25)18(26)8-6-5-7-9-20(27)31-19-12-16-14-30-21(28)24(16,29)23(4)11-10-22(2,3)13-17(19)23/h5-7,9,12,15,17-19,25-26,29H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t15-,17+,18-,19+,23-,24-/m0/s1
InChIKey
NFQSZNUJOXPUPC-MQQUMMDOSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 434.53 ALogp: 2.2
HBD: 3 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 113.3 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.809 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.03 Pgp-substrate: 0.021
Human Intestinal Absorption (HIA): 0.815 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.43

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.848 Plasma Protein Binding (PPB): 79.41%
Volume Distribution (VD): 1.287 Fu: 17.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.696
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.197
CYP3A4-inhibitor: 0.535 CYP3A4-substrate: 0.632

ADMET: Excretion

Clearance (CL): 1.36 Half-life (T1/2): 0.22

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.188
Drug-inuced Liver Injury (DILI): 0.892 AMES Toxicity: 0.816
Rat Oral Acute Toxicity: 0.458 Maximum Recommended Daily Dose: 0.934
Skin Sensitization: 0.094 Carcinogencity: 0.875
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.822
*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
ENC001856 0.361 D0KR5B 0.260
ENC003665 0.318 D0R7JT 0.256
ENC004660 0.315 D0D1SG 0.250
ENC003895 0.315 D08PIQ 0.246
ENC005090 0.291 D04GJN 0.246
ENC004127 0.287 D07DVK 0.242
ENC002157 0.283 D0IT2G 0.242
ENC004978 0.282 D0CW1P 0.242
ENC002137 0.281 D0L2LS 0.242
ENC004128 0.277 D0IX6I 0.240
*Note: the compound similarity was calculated by RDKIT.