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Basic Information
Structure
ID
TCMI22587
Ingredient name
(3R,4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula
C30H50O3
PubChem CID
15894665
InChIKey
MTZXUCKPMYWPMM-PGZFGGCVSA-N
IUPAC name
(3R,4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES
CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)CO)O)C)C)C
Isomeric SMILES
C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)CO)O)C)C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
458.38
Volume
514.308
Density
0.891
nHA
3
nHD
3
nRot
5
nRing
4
MaxRing
17
nHet
3
Eye Irritation
0.061
fChar
0
nRig
21
Flexibility
0.238
Stereo Centers
10
TPSA
60.69
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
458.38
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.425
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.418
H-HT
0.317
DILI
0.025
AMES
0.007
Rat Oral Acute Toxicity
0.515
FDAMDD
0.632
Skin Sensitization
0.635
Carcinogencity
0.035
Eye Corrosion
0.005
Eye Irritation
0.061
Respiratory Toxicity
0.961
Bioconcentration Factors
2
IGC50
4.602
LC50FM
LC50DM
6.796
NR-AR
0.933
NR-AR-LBD
0.25
NR-AhR
0.003
NR-Aromatase
0.679
NR-ER
0.083
NR-ER-LBD
0.055
NR-PPAR-gamma
0.006
SR-ARE
0.366
SR-ATAD5
0.329
SR-HSE
0.201
SR-MMP
0.904
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD16120
Nasal Polyps
1.0007008850e-02
TCMD16448
Neurocognitive Disorders
1.0060691984e-02
TCMD19430
Primary hypogonadism
1.0078560545e-03
TCMD17758
Ovarian Hyperstimulation Syndrome
1.0110766022e-03
TCMD10540
Herpes Zoster
1.0135005498e-03
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