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 JUBANINE A


Physiochemical Properties
Molecular Weight 695.861 nRot 11
Heavy Atom Molecular Weight 646.469 nRig 37
Exact Molecular Weight 695.368 nRing 5
Solubility: LogS -4.414 nHRing 2
Solubility: LogP 4.486 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 3
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 18
No. of Oxygen atom 6 No. of Arom Bond 18
nHA 7 APOL 109.785
nHD 3 BPOL 61.2311
Medicinal Chemistry Properties
QED 0.314
Synth 5.687
Natural Product Likeliness 0.568
NR-PPAR-gamma 0.11
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.009
HIA 0.017
CACO-2 -5.477
Distribution
MDCK 0.0000157
BBB 0.061
PPB 0.953052
VDSS 1.578
Metabolism
FU 0.010694
CYP1A2-inh 0.023
CYP1A2-sub 0.107
CYP2c19-inh 0.858
CYP2c19-sub 0.939
CYP2c9-inh 0.95
CYP2c9-sub 0.578
CYP2d6-inh 0.767
CYP2d6-sub 0.859
CYP3a4-inh 0.974
CYP3a4-sub 0.923
Excretion
CL 7.216
T12 0.657
Toxicity
hERG 0.798
Ames 0.048
ROA 0.8
SkinSen 0.032
Carcinogencity 0.076
EI 0.004
Respiratory 0.06
NR-Aromatase 0.193
Antiviral Prediction
Antiviral Yes
Prediction 0.894852
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.