Natural Product: ENC002082

NPs Basic Information

Download MOL File
Name
(+)-Mellein
Molecular Formula C10H10O3
IUPAC Name*
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
C[C@H]1CC2=C(C(=CC=C2)O)C(=O)O1
InChI
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKey
KWILGNNWGSNMPA-LURJTMIESA-N
Synonyms
(+)-Mellein; 62623-84-1; CHEMBL4438912; (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (S)-; SCHEMBL13925627; DTXSID10448358; ZINC391163; BDBM50524012; (R,S)-8-Hydroxy-3-methyl-isochroman-1-one; EN300-25695279; (3S)-8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
CAS 62623-84-1
PubChem CID 10921069
ChEMBL ID CHEMBL4438912
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 178.18 ALogp: 2.4
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.606 MDCK Permeability: 0.00002920
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.191

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.537 Plasma Protein Binding (PPB): 87.46%
Volume Distribution (VD): 0.813 Fu: 12.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.904 CYP1A2-substrate: 0.184
CYP2C19-inhibitor: 0.265 CYP2C19-substrate: 0.171
CYP2C9-inhibitor: 0.161 CYP2C9-substrate: 0.842
CYP2D6-inhibitor: 0.672 CYP2D6-substrate: 0.571
CYP3A4-inhibitor: 0.263 CYP3A4-substrate: 0.173

ADMET: Excretion

Clearance (CL): 14.253 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.165
Drug-inuced Liver Injury (DILI): 0.497 AMES Toxicity: 0.243
Rat Oral Acute Toxicity: 0.111 Maximum Recommended Daily Dose: 0.337
Skin Sensitization: 0.705 Carcinogencity: 0.908
Eye Corrosion: 0.719 Eye Irritation: 0.988
Respiratory Toxicity: 0.462
*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
ENC000856 1.000 D0H6QU 0.310
ENC005578 0.667 D07MGA 0.276
ENC003945 0.638 D09OQV 0.266
ENC004829 0.638 D04JHN 0.263
ENC005856 0.636 D07HBX 0.260
ENC005091 0.633 D02NSF 0.256
ENC005939 0.574 D06BYV 0.250
ENC005249 0.574 D0L1WV 0.250
ENC002309 0.574 D0WE3O 0.247
ENC002572 0.564 D0E9CD 0.245
*Note: the compound similarity was calculated by RDKIT.