TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI30955
Ingredient name	Patchouli alcohol
Formula	C15H26O
PubChem CID	10955174
InChIKey	GGHMUJBZYLPWFD-CUZKYEQNSA-N
IUPAC name	(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
Canonical SMILES	CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O
Isomeric SMILES	C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	522.1	Volume	507.106	Density	1.03
nHA	9	nHD	7	nRot	1
nRing	7	MaxRing	26	nHet	9
Eye Irritation	0.911	fChar	0	nRig	36
Flexibility	0.028	Stereo Centers	0	TPSA	175.75
logS	-6.0	logP		logD	2.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	522.1	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	9	Yes
Number of Hydrogen Bond Donors (NumHDonors)	7	Yes
Wildman-Crippen LogP value (MolLogP)	6.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.123

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.001	H-HT	0.044	DILI	0.979
AMES	0.106	Rat Oral Acute Toxicity	0.008	FDAMDD	0.863
Skin Sensitization	0.951	Carcinogencity	0.034	Eye Corrosion	0.003
Eye Irritation	0.911	Respiratory Toxicity	0.034	Bioconcentration Factors	0.77
IGC50	4.048	LC50FM		LC50DM	5.768
NR-AR	0.002	NR-AR-LBD	0.981	NR-AhR	0.976
NR-Aromatase	0.449	NR-ER	0.766	NR-ER-LBD	0.868
NR-PPAR-gamma	0.037	SR-ARE	0.814	SR-ATAD5	0.049
SR-HSE	0.021	SR-MMP	0.963

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD11543	Idiopathic Pulmonary Fibrosis	1.0002208626e-02
TCMD16436	Neuroblastoma	1.0027951120e-03
TCMD00885	Adult Langerhans Cell Histiocytosis	1.0032580169e-02
TCMD04443	Childhood Langerhans Cell Histiocytosis	1.0032580169e-02
TCMD23211	Tick Infestations	1.0032580169e-02

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