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 lxxvi


Physiochemical Properties
Molecular Weight 638.883 nRot 8
Heavy Atom Molecular Weight 576.387 nRig 27
Exact Molecular Weight 638.439 nRing 5
Solubility: LogS -4.086 nHRing 1
Solubility: LogP 3.327 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 108.679
nHD 7 BPOL 65.6708
Medicinal Chemistry Properties
QED 0.198
Synth 5.592
Natural Product Likeliness 2.846
NR-PPAR-gamma 0.105
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.937
Pgp-sub 0.022
HIA 0.874
CACO-2 -5.065
Distribution
MDCK 0.0000131
BBB 0.014
PPB 0.943757
VDSS 0.892
Metabolism
FU 0.0477933
CYP1A2-inh 0.002
CYP1A2-sub 0.115
CYP2c19-inh 0.002
CYP2c19-sub 0.775
CYP2c9-inh 0.007
CYP2c9-sub 0.056
CYP2d6-inh 0.002
CYP2d6-sub 0.094
CYP3a4-inh 0.071
CYP3a4-sub 0.073
Excretion
CL 3.105
T12 0.087
Toxicity
hERG 0.058
Ames 0.036
ROA 0.094
SkinSen 0.101
Carcinogencity 0.009
EI 0.008
Respiratory 0.891
NR-Aromatase 0.641
Antiviral Prediction
Antiviral Yes
Prediction 0.751167
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.