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 Matesaponin 1


Physiochemical Properties
Molecular Weight 913.108 nRot 8
Heavy Atom Molecular Weight 836.5 nRig 45
Exact Molecular Weight 912.508 nRing 8
Solubility: LogS -3.855 nHRing 3
Solubility: LogP 2.882 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 140 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 142.8
nHD 10 BPOL 87.5277
Medicinal Chemistry Properties
QED 0.091
Synth 6.263
Natural Product Likeliness 2.376
NR-PPAR-gamma 0.22
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0.308
HIA 0.971
CACO-2 -5.993
Distribution
MDCK 0.000083
BBB 0.034
PPB 0.847884
VDSS 0.282
Metabolism
FU 0.0905716
CYP1A2-inh 0.001
CYP1A2-sub 0.739
CYP2c19-inh 0.001
CYP2c19-sub 0.462
CYP2c9-inh 0.001
CYP2c9-sub 0.01
CYP2d6-inh 0.001
CYP2d6-sub 0.055
CYP3a4-inh 0.082
CYP3a4-sub 0.034
Excretion
CL 0.589
T12 0.559
Toxicity
hERG 0.066
Ames 0.081
ROA 0.145
SkinSen 0.03
Carcinogencity 0.02
EI 0.007
Respiratory 0.899
NR-Aromatase 0.776
Antiviral Prediction
Antiviral Yes
Prediction 0.849526
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.