Natural Product: ENC005503

NPs Basic Information

Download MOL File
Name
(3S*,6R*,7R*)-3,4,5,6,7,8-hexahydro-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate
Molecular Formula C21H24O7
IUPAC Name*
(7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl)2,4-dihydroxy-6-methylbenzoate
SMILES
CC=CC1CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(O)cc1O)C2
InChI
InChI=1S/C21H24O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-6,9,14,17,22-23,26H,7-8,10H2,1-3H3/b5-4+/t14-,17-,21-/m1/s1
InChIKey
WYBLHHQOVMAUNE-FSWYFZHTSA-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: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 388.42 ALogp: 2.3
HBD: 3 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 113.3 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.539

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.712 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.001 Pgp-substrate: 0.223
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.906
30% Bioavailability (F30%): 0.837

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.558 Plasma Protein Binding (PPB): 92.55%
Volume Distribution (VD): 1.169 Fu: 7.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.292 CYP1A2-substrate: 0.498
CYP2C19-inhibitor: 0.133 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.181 CYP2C9-substrate: 0.723
CYP2D6-inhibitor: 0.415 CYP2D6-substrate: 0.14
CYP3A4-inhibitor: 0.773 CYP3A4-substrate: 0.237

ADMET: Excretion

Clearance (CL): 8.647 Half-life (T1/2): 0.678

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.938 AMES Toxicity: 0.129
Rat Oral Acute Toxicity: 0.537 Maximum Recommended Daily Dose: 0.349
Skin Sensitization: 0.04 Carcinogencity: 0.77
Eye Corrosion: 0.003 Eye Irritation: 0.149
Respiratory Toxicity: 0.817
*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 0.652 D07MGA 0.257
ENC003691 0.646 D08NQZ 0.240
ENC003451 0.602 D0R6RC 0.237
ENC003450 0.602 D08LTU 0.235
ENC003838 0.590 D0J2NK 0.227
ENC003839 0.590 D02GAC 0.226
ENC003449 0.590 D05AFR 0.226
ENC002211 0.582 D0H0SJ 0.213
ENC003837 0.570 D0R9WP 0.212
ENC002132 0.552 D0S0LZ 0.212
*Note: the compound similarity was calculated by RDKIT.