OSADHI - Online Structural and Analytics based Database for Herbs of India

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Hongheloside C


Physiochemical Properties
Molecular Weight 738.868 nRot 8
Heavy Atom Molecular Weight 680.404 nRig 38
Exact Molecular Weight 738.383 nRing 7
Solubility: LogS -3.738 nHRing 3
Solubility: LogP 2.885 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 110 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 38 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 113.362
nHD 5 BPOL 72.074
Medicinal Chemistry Properties
QED 0.168
Synth 5.836
Natural Product Likeliness 2.636
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.083
Pgp-sub 0.998
HIA 0.877
CACO-2 -6.093
Distribution
MDCK 0.000136188
BBB 0.053
PPB 0.88615
VDSS 0.41
Metabolism
FU 0.0918475
CYP1A2-inh 0.001
CYP1A2-sub 0.214
CYP2c19-inh 0.003
CYP2c19-sub 0.399
CYP2c9-inh 0.01
CYP2c9-sub 0.03
CYP2d6-inh 0.014
CYP2d6-sub 0.11
CYP3a4-inh 0.1
CYP3a4-sub 0.48
Excretion
CL 1.412
T12 0.605
Toxicity
hERG 0.61
Ames 0.227
ROA 0.949
SkinSen 0.797
Carcinogencity 0.251
EI 0.008
Respiratory 0.949
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.872266
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.