NPs Basic Information

Name
Monocerin
Molecular Formula C16H20O6
IUPAC Name*
(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILES
CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC
InChI
InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
InChIKey
VAYQNUBOZLPGDH-OLXJLDBKSA-N
Synonyms
Monocerin; 30270-60-1; (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one; CHEMBL488513; G7C424U3DJ; CHEBI:70148; (+)-MONOCERIN; MONOCERIN, (+)-; UNII-G7C424U3DJ; MEGxm0_000272; ACon0_000652; ACon1_001243; DTXSID70184361; HY-N6294; ZINC4098447; BDBM50335899; MFCD08274586; AKOS030213206; NCGC00169540-01; 5H-Furo(3,2-c)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S-(2alpha,3abeta,9bbeta))-; CS-0033374; C09953; Q2899189; BRD-K31616759-001-01-2; (2'E,4'S,7'R)-2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)VERRUCARIN A; (2S,3AR,9BR)-2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE; 5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE, 2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-, (2S,3AR,9BR)-; VERRUCARIN A, 2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)-, (2'E,4'S,7'R)-
CAS 30270-60-1
PubChem CID 92267
ChEMBL ID CHEMBL488513
*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: 308.33 ALogp: 2.9
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.2 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.86

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.761 MDCK Permeability: 0.00002800
Pgp-inhibitor: 0.116 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.506 Plasma Protein Binding (PPB): 91.11%
Volume Distribution (VD): 0.739 Fu: 5.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.197 CYP1A2-substrate: 0.882
CYP2C19-inhibitor: 0.242 CYP2C19-substrate: 0.878
CYP2C9-inhibitor: 0.353 CYP2C9-substrate: 0.815
CYP2D6-inhibitor: 0.044 CYP2D6-substrate: 0.492
CYP3A4-inhibitor: 0.484 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 5.897 Half-life (T1/2): 0.395

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.539
Drug-inuced Liver Injury (DILI): 0.656 AMES Toxicity: 0.362
Rat Oral Acute Toxicity: 0.132 Maximum Recommended Daily Dose: 0.535
Skin Sensitization: 0.747 Carcinogencity: 0.627
Eye Corrosion: 0.004 Eye Irritation: 0.23
Respiratory Toxicity: 0.752
*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
ENC003801 1.000 D0L1JW 0.318
ENC003612 1.000 D04TDQ 0.304
ENC003205 0.776 D0D4HN 0.281
ENC005388 0.771 D0F7CS 0.277
ENC003791 0.722 D09PJX 0.263
ENC002527 0.722 D06GCK 0.262
ENC003705 0.722 D02LZB 0.259
ENC005556 0.557 D0G4KG 0.253
ENC004992 0.434 D02DKD 0.248
ENC005163 0.425 D09DHY 0.248
*Note: the compound similarity was calculated by RDKIT.