TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI14782
Ingredient name	7,25-Stigmastadienol
Formula	C29H48O
PubChem CID	67584218
InChIKey	RHAWAWPONXGGKK-KCOGEAQUSA-N
IUPAC name	(3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-prop-1-en-2-ylheptan-1-ol
Canonical SMILES	CC(CCC(CCO)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
Isomeric SMILES	C[C@H](CC[C@@H](CCO)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	412.7	Volume	479.432	Density	0.86
nHA	1	nHD	1	nRot	7
nRing	4	MaxRing	17	nHet	1
Eye Irritation	0.793	fChar	0	nRig	21
Flexibility	0.333	Stereo Centers	8	TPSA	20.23
logS	-7.0	logP		logD	6.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	412.7	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	8.0	No
Number of Rotatable Bonds (NumRotatableBonds)	7	Yes

Quantitative estimation of drug-likeness : 0.421

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.082	H-HT	0.188	DILI	0.038
AMES	0.001	Rat Oral Acute Toxicity	0.012	FDAMDD	0.336
Skin Sensitization	0.837	Carcinogencity	0.014	Eye Corrosion	0.97
Eye Irritation	0.793	Respiratory Toxicity	0.278	Bioconcentration Factors	2.829
IGC50	5.481	LC50FM		LC50DM	6.789
NR-AR	0.049	NR-AR-LBD	0.006	NR-AhR	0.018
NR-Aromatase	0.44	NR-ER	0.071	NR-ER-LBD	0.018
NR-PPAR-gamma	0.008	SR-ARE	0.17	SR-ATAD5	0.011
SR-HSE	0.068	SR-MMP	0.801

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD02023	Asthma, Aspirin-Induced	1.0043973352e-02
TCMD12806	Klatskin Tumor	1.0100210190e-02
TCMD05264	Colorectal Carcinoma	1.0104970602e-08
TCMD16078	Nagana	1.0112323756e-03
TCMD22561	Subependymal Giant Cell Astrocytoma	1.0112323756e-03

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