Natural Product: ENC003640

NPs Basic Information

Download MOL File
Name
3-[(7R,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
Molecular Formula C21H20O9
IUPAC Name*
3-[(7R,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
SMILES
CC1=CC(=CC(=C1C(=O)O[C@H]2[C@@H]3COC(=CC3=CC(=O)[C@]2(C)O)C=CC(=O)O)O)O
InChI
InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-8,14,19,22-23,28H,9H2,1-2H3,(H,25,26)/t14-,19+,21+/m1/s1
InChIKey
ZDFHVFVPRFCIRZ-RFVSGWPVSA-N
Synonyms
Pinazaphilone B
CAS NA
PubChem CID 139584952
ChEMBL ID NA
*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: 416.4 ALogp: 1.5
HBD: 4 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 151.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.426

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.744 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0 Pgp-substrate: 0.954
Human Intestinal Absorption (HIA): 0.249 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.088 Plasma Protein Binding (PPB): 89.71%
Volume Distribution (VD): 0.397 Fu: 5.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.444 CYP1A2-substrate: 0.097
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.342 CYP2C9-substrate: 0.196
CYP2D6-inhibitor: 0.085 CYP2D6-substrate: 0.094
CYP3A4-inhibitor: 0.28 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 5.194 Half-life (T1/2): 0.946

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.907
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.474
Rat Oral Acute Toxicity: 0.909 Maximum Recommended Daily Dose: 0.973
Skin Sensitization: 0.952 Carcinogencity: 0.536
Eye Corrosion: 0.088 Eye Irritation: 0.826
Respiratory Toxicity: 0.954
*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
ENC003837 0.636 D0V9EN 0.261
ENC003304 0.573 D07MGA 0.257
ENC002606 0.524 D0KN2M 0.255
ENC002726 0.510 D08NQZ 0.241
ENC002211 0.509 D0Q0PR 0.235
ENC002132 0.500 D0YX4S 0.230
ENC002798 0.477 D04AIT 0.230
ENC002131 0.455 D0J2NK 0.228
ENC003448 0.441 D0R6RC 0.228
ENC005503 0.440 D0H0SJ 0.227
*Note: the compound similarity was calculated by RDKIT.