NPs Basic Information

Name
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-4H-chromen-4-one
Molecular Formula C12H14O4
IUPAC Name*
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one
SMILES
C/C=C/C1=CC(=O)C2=C(O1)C[C@H](C[C@H]2O)O
InChI
InChI=1S/C12H14O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h2-3,6-7,9,13-14H,4-5H2,1H3/b3-2+/t7-,9+/m0/s1
InChIKey
VDNSDCQYWIADNJ-CZQIOHHCSA-N
Synonyms
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-en-1-yl]- 5,6,7,8-tetrahydro-4H-chromen-4-one
CAS NA
PubChem CID 156582519
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones 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: 222.24 ALogp: 0.1
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.754

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.01 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0.01 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.243 Plasma Protein Binding (PPB): 71.76%
Volume Distribution (VD): 1.097 Fu: 38.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.126 CYP1A2-substrate: 0.562
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.803
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.748
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.656
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.229

ADMET: Excretion

Clearance (CL): 6.168 Half-life (T1/2): 0.666

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.926
Drug-inuced Liver Injury (DILI): 0.58 AMES Toxicity: 0.057
Rat Oral Acute Toxicity: 0.221 Maximum Recommended Daily Dose: 0.988
Skin Sensitization: 0.739 Carcinogencity: 0.912
Eye Corrosion: 0.005 Eye Irritation: 0.158
Respiratory Toxicity: 0.812
*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
ENC004403 0.673 D0CL9S 0.200
ENC004402 0.600 D03TGJ 0.195
ENC004982 0.492 D0YX4S 0.192
ENC001753 0.364 D0EK1D 0.190
ENC006074 0.354 D0G5CF 0.189
ENC003622 0.340 D05BTM 0.189
ENC001843 0.327 D08SVH 0.189
ENC003662 0.325 D0T2PL 0.189
ENC003615 0.286 D0R2KF 0.188
ENC002384 0.279 D01QUS 0.187
*Note: the compound similarity was calculated by RDKIT.