Natural Product: ENC002606

NPs Basic Information

Download MOL File
Name
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Molecular Formula C21H20O7
IUPAC Name*
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
C/C=C/C1=CC2=CC(=O)[C@@]([C@H](C2=CO1)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O
InChI
InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1
InChIKey
SYFXCPIQIAFGIJ-PXODQFSGSA-N
Synonyms
CHEMBL3593566; Sch-1385568; BDBM50104724
CAS NA
PubChem CID 44225039
ChEMBL ID CHEMBL3593566
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 384.4 ALogp: 2.2
HBD: 3 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.053 MDCK Permeability: 0.00002030
Pgp-inhibitor: 0.004 Pgp-substrate: 0.174
Human Intestinal Absorption (HIA): 0.347 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.883

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.279 Plasma Protein Binding (PPB): 90.55%
Volume Distribution (VD): 1.246 Fu: 7.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.364
CYP2C19-inhibitor: 0.646 CYP2C19-substrate: 0.071
CYP2C9-inhibitor: 0.77 CYP2C9-substrate: 0.798
CYP2D6-inhibitor: 0.943 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.88 CYP3A4-substrate: 0.253

ADMET: Excretion

Clearance (CL): 4.779 Half-life (T1/2): 0.67

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.966
Drug-inuced Liver Injury (DILI): 0.793 AMES Toxicity: 0.966
Rat Oral Acute Toxicity: 0.976 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.921 Carcinogencity: 0.922
Eye Corrosion: 0.005 Eye Irritation: 0.741
Respiratory Toxicity: 0.921
*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
ENC002726 0.583 D07MGA 0.280
ENC002798 0.560 D04AIT 0.252
ENC003640 0.524 D0K8KX 0.248
ENC002211 0.490 D08NQZ 0.231
ENC003615 0.490 D06GCK 0.229
ENC003837 0.481 D0J2NK 0.227
ENC005503 0.476 D0Q0PR 0.226
ENC002132 0.468 D0Y7PG 0.226
ENC002131 0.435 D0H2ZW 0.223
ENC003304 0.427 D0H0SJ 0.220
*Note: the compound similarity was calculated by RDKIT.