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 MARSDENOSIDE B


Physiochemical Properties
Molecular Weight 833.025 nRot 11
Heavy Atom Molecular Weight 764.481 nRig 39
Exact Molecular Weight 832.461 nRing 7
Solubility: LogS -4.75 nHRing 3
Solubility: LogP 3.11 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 45 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 131.72
nHD 2 BPOL 86.4461
Medicinal Chemistry Properties
QED 0.125
Synth 7.007
Natural Product Likeliness 2.701
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.982
HIA 0.068
CACO-2 -4.956
Distribution
MDCK 0.0000565
BBB 0.015
PPB 0.860843
VDSS 1.037
Metabolism
FU 0.0660034
CYP1A2-inh 0
CYP1A2-sub 0.953
CYP2c19-inh 0.026
CYP2c19-sub 0.954
CYP2c9-inh 0.122
CYP2c9-sub 0.014
CYP2d6-inh 0.009
CYP2d6-sub 0.199
CYP3a4-inh 0.799
CYP3a4-sub 0.914
Excretion
CL 16.215
T12 0.019
Toxicity
hERG 0.68
Ames 0.065
ROA 0.988
SkinSen 0.035
Carcinogencity 0.026
EI 0.003
Respiratory 0.952
NR-Aromatase 0.856
Antiviral Prediction
Antiviral Yes
Prediction 0.849172
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.