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 Teupolioside


Physiochemical Properties
Molecular Weight 786.733 nRot 13
Heavy Atom Molecular Weight 740.365 nRig 32
Exact Molecular Weight 786.258 nRing 5
Solubility: LogS -2.238 nHRing 3
Solubility: LogP -0.461 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 20 APOL 105.162
nHD 12 BPOL 59.1675
Medicinal Chemistry Properties
QED 0.054
Synth 5.374
Natural Product Likeliness 1.66
NR-PPAR-gamma 0.08
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.998
CACO-2 -6.732
Distribution
MDCK 0.0000547
BBB 0.144
PPB 0.882477
VDSS 0.208
Metabolism
FU 0.132824
CYP1A2-inh 0.039
CYP1A2-sub 0.006
CYP2c19-inh 0.034
CYP2c19-sub 0.049
CYP2c9-inh 0.013
CYP2c9-sub 0.079
CYP2d6-inh 0.006
CYP2d6-sub 0.125
CYP3a4-inh 0.035
CYP3a4-sub 0.004
Excretion
CL 0.494
T12 0.733
Toxicity
hERG 0.141
Ames 0.224
ROA 0.052
SkinSen 0.968
Carcinogencity 0.023
EI 0.015
Respiratory 0.019
NR-Aromatase 0.842
Antiviral Prediction
Antiviral Yes
Prediction 0.664318
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.