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 Jolkinolide A


Physiochemical Properties
Molecular Weight 314.425 nRot 0
Heavy Atom Molecular Weight 288.217 nRig 25
Exact Molecular Weight 314.188 nRing 5
Solubility: LogS -4.356 nHRing 2
Solubility: LogP 3.323 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 53.1426
nHD 0 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.809
Synth 6.036
Natural Product Likeliness 1.085
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.444
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.836
Distribution
MDCK 0.0000478
BBB 0.973
PPB 0.755831
VDSS 1.359
Metabolism
FU 0.274158
CYP1A2-inh 0.101
CYP1A2-sub 0.906
CYP2c19-inh 0.705
CYP2c19-sub 0.913
CYP2c9-inh 0.728
CYP2c9-sub 0.364
CYP2d6-inh 0.887
CYP2d6-sub 0.904
CYP3a4-inh 0.933
CYP3a4-sub 0.918
Excretion
CL 10.321
T12 0.136
Toxicity
hERG 0.117
Ames 0.436
ROA 0.881
SkinSen 0.055
Carcinogencity 0.91
EI 0.01
Respiratory 0.375
NR-Aromatase 0.11
Antiviral Prediction
Antiviral No
Prediction 0.717154
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.