Natural Product: ENC001472

NPs Basic Information

Download MOL File
Name
Meranzin
Molecular Formula C15H16O4
IUPAC Name*
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one
SMILES
CC1([C@@H](O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C
InChI
InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKey
LSZONYLDFHGRDP-LBPRGKRZSA-N
Synonyms
Meranzin; 23971-42-8; 8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one; (-)-Meranzin; SCHEMBL14315527; HY-N3298; ZINC2154253; AC-34114; CS-0023841; Coumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-; 2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-; 2H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-; 2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-
CAS NA
PubChem CID 1803558
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

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: 260.28 ALogp: 2.5
HBD: 0 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 48.1 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.627

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.605 MDCK Permeability: 0.00002840
Pgp-inhibitor: 0.115 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 79.32%
Volume Distribution (VD): 0.901 Fu: 18.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.932 CYP1A2-substrate: 0.949
CYP2C19-inhibitor: 0.292 CYP2C19-substrate: 0.512
CYP2C9-inhibitor: 0.156 CYP2C9-substrate: 0.701
CYP2D6-inhibitor: 0.576 CYP2D6-substrate: 0.848
CYP3A4-inhibitor: 0.141 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 11.847 Half-life (T1/2): 0.379

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.89
Drug-inuced Liver Injury (DILI): 0.859 AMES Toxicity: 0.316
Rat Oral Acute Toxicity: 0.157 Maximum Recommended Daily Dose: 0.682
Skin Sensitization: 0.284 Carcinogencity: 0.905
Eye Corrosion: 0.041 Eye Irritation: 0.07
Respiratory Toxicity: 0.963
*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
ENC001623 0.412 D08SKH 0.400
ENC001524 0.409 D08CCE 0.302
ENC001537 0.400 D05CKR 0.282
ENC002764 0.379 D0A0JH 0.269
ENC001562 0.344 D0DJ1B 0.269
ENC004351 0.333 D0FA2O 0.253
ENC005716 0.329 D0G4KG 0.250
ENC005717 0.329 D06GCK 0.247
ENC000078 0.324 D0E9CD 0.242
ENC004350 0.324 D07MGA 0.242
*Note: the compound similarity was calculated by RDKIT.