Natural Product: ENC002527

NPs Basic Information

Download MOL File
Name
11-Hydroxymonocerin
Molecular Formula C16H20O7
IUPAC Name*
(2S,3aS,9bS)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILES
CC[C@H]([C@@H]1C[C@H]2[C@@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O
InChI
InChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9+,11+,14+/m1/s1
InChIKey
IELGRTIPFVIRGM-DKZXUEBISA-N
Synonyms
11-hydroxymonocerin; 11(R)-hydroxymonocerin; CHEMBL497860; SCHEMBL21776766; (2S,3aS,9bS)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
CAS NA
PubChem CID 25111599
ChEMBL ID CHEMBL497860
*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: 324.32 ALogp: 1.9
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 94.4 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.819

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.998 MDCK Permeability: 0.00003190
Pgp-inhibitor: 0.056 Pgp-substrate: 0.069
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.755 Plasma Protein Binding (PPB): 59.36%
Volume Distribution (VD): 0.816 Fu: 19.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.594
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.849
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.756
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.294
CYP3A4-inhibitor: 0.191 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 10.25 Half-life (T1/2): 0.605

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.274
Drug-inuced Liver Injury (DILI): 0.62 AMES Toxicity: 0.256
Rat Oral Acute Toxicity: 0.353 Maximum Recommended Daily Dose: 0.113
Skin Sensitization: 0.823 Carcinogencity: 0.386
Eye Corrosion: 0.004 Eye Irritation: 0.137
Respiratory Toxicity: 0.809
*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
ENC003791 1.000 D0L1JW 0.312
ENC003705 1.000 D04TDQ 0.298
ENC005388 0.750 D0D4HN 0.276
ENC002512 0.750 D0F7CS 0.272
ENC002513 0.750 D09PJX 0.270
ENC000799 0.722 D06GCK 0.269
ENC003612 0.722 D02LZB 0.255
ENC003801 0.722 D0G4KG 0.247
ENC003205 0.571 D09DHY 0.243
ENC005556 0.563 D0C1SF 0.243
*Note: the compound similarity was calculated by RDKIT.