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 gypenoside lxxii


Physiochemical Properties
Molecular Weight 947.166 nRot 13
Heavy Atom Molecular Weight 864.51 nRig 39
Exact Molecular Weight 946.55 nRing 7
Solubility: LogS -3.563 nHRing 3
Solubility: LogP 2.361 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 148 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 149.273
nHD 12 BPOL 92.679
Medicinal Chemistry Properties
QED 0.085
Synth 6.509
Natural Product Likeliness 2.365
NR-PPAR-gamma 0.084
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.048
HIA 0.991
CACO-2 -5.974
Distribution
MDCK 0.000110554
BBB 0.012
PPB 0.821572
VDSS 0.001
Metabolism
FU 0.0834772
CYP1A2-inh 0
CYP1A2-sub 0.122
CYP2c19-inh 0
CYP2c19-sub 0.29
CYP2c9-inh 0
CYP2c9-sub 0.006
CYP2d6-inh 0.002
CYP2d6-sub 0.058
CYP3a4-inh 0.02
CYP3a4-sub 0.011
Excretion
CL 0.341
T12 0.513
Toxicity
hERG 0.114
Ames 0.067
ROA 0.067
SkinSen 0.197
Carcinogencity 0.008
EI 0.007
Respiratory 0.896
NR-Aromatase 0.706
Antiviral Prediction
Antiviral Yes
Prediction 0.844315
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.