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 Curculigenin C


Physiochemical Properties
Molecular Weight 750.879 nRot 8
Heavy Atom Molecular Weight 692.415 nRig 38
Exact Molecular Weight 750.383 nRing 7
Solubility: LogS -3.587 nHRing 3
Solubility: LogP 2.417 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 111 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 115.032
nHD 5 BPOL 72.074
Medicinal Chemistry Properties
QED 0.167
Synth 5.93
Natural Product Likeliness 2.205
NR-PPAR-gamma 0.232
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.423
Pgp-sub 0.629
HIA 0.983
CACO-2 -5.69
Distribution
MDCK 0.0000867
BBB 0.078
PPB 0.847027
VDSS 0.555
Metabolism
FU 0.118734
CYP1A2-inh 0.001
CYP1A2-sub 0.122
CYP2c19-inh 0.003
CYP2c19-sub 0.217
CYP2c9-inh 0.006
CYP2c9-sub 0.05
CYP2d6-inh 0.009
CYP2d6-sub 0.122
CYP3a4-inh 0.097
CYP3a4-sub 0.234
Excretion
CL 0.989
T12 0.068
Toxicity
hERG 0.215
Ames 0.066
ROA 0.983
SkinSen 0.012
Carcinogencity 0.059
EI 0.003
Respiratory 0.512
NR-Aromatase 0.816
Antiviral Prediction
Antiviral Yes
Prediction 0.864326
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.