Natural Product: ENC003231

NPs Basic Information

Download MOL File
Name
(1R,2R,5S,7R,10R)-5,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-3,16-dione
Molecular Formula C27H32O7
IUPAC Name*
(1R,2R,5S,7R,10R)-5,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-3,16-dione
SMILES
C[C@@]12CC[C@@]3([C@@]([C@H]1CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)(C(=O)C[C@@H](C3(C)C)O)C)O
InChI
InChI=1S/C27H32O7/c1-24(2)21(28)14-22(29)26(4)20-12-17-19(34-25(20,3)10-11-27(24,26)31)13-18(33-23(17)30)15-6-8-16(32-5)9-7-15/h6-9,13,20-21,28,31H,10-12,14H2,1-5H3/t20-,21-,25+,26-,27+/m0/s1
InChIKey
OXYZEYLPMGOMEK-UCHDDLIBSA-N
Synonyms
NA
CAS NA
PubChem CID 102132270
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 468.5 ALogp: 2.7
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 5
Heavy Atoms: 34 QED Weighted: 0.679

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.778 MDCK Permeability: 0.00002370
Pgp-inhibitor: 0.985 Pgp-substrate: 0.816
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.414
30% Bioavailability (F30%): 0.906

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.841 Plasma Protein Binding (PPB): 88.04%
Volume Distribution (VD): 0.859 Fu: 9.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.341 CYP1A2-substrate: 0.858
CYP2C19-inhibitor: 0.767 CYP2C19-substrate: 0.593
CYP2C9-inhibitor: 0.872 CYP2C9-substrate: 0.687
CYP2D6-inhibitor: 0.065 CYP2D6-substrate: 0.876
CYP3A4-inhibitor: 0.765 CYP3A4-substrate: 0.473

ADMET: Excretion

Clearance (CL): 7.945 Half-life (T1/2): 0.316

ADMET: Toxicity

hERG Blockers: 0.527 Human Hepatotoxicity (H-HT): 0.669
Drug-inuced Liver Injury (DILI): 0.347 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.973 Maximum Recommended Daily Dose: 0.936
Skin Sensitization: 0.185 Carcinogencity: 0.773
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.963
*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
ENC002037 0.752 D06XZW 0.261
ENC003232 0.725 D0N0RU 0.254
ENC003130 0.685 D0P1UX 0.252
ENC005020 0.445 D04UTT 0.248
ENC002192 0.435 D09WKB 0.246
ENC000932 0.419 D06HBQ 0.241
ENC002118 0.404 D06GCK 0.237
ENC002044 0.400 D03SKD 0.234
ENC003423 0.394 D0J1ML 0.234
ENC003422 0.394 D02DPU 0.232
*Note: the compound similarity was calculated by RDKIT.