TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI30696
Ingredient name	Oxyphyllol A
Formula	C15H24O
PubChem CID	637451
InChIKey	NZGMCTHRDPVWIP-BPLDGKMQSA-N
IUPAC name	(1R,4aR,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ol
Canonical SMILES	CC(=C)C1CCC2(CCCC(C2=C1)(C)O)C
Isomeric SMILES	CC(=C)[C@@H]1CC[C@]2(CCC[C@@](C2=C1)(C)O)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	220.35	Volume	254.401	Density	0.865
nHA	1	nHD	1	nRot	1
nRing	2	MaxRing	10	nHet	1
Eye Irritation	0.693	fChar	0	nRig	12
Flexibility	0.083	Stereo Centers	3	TPSA	20.23
logS	-4.0	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)	220.35	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.666

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.007	H-HT	0.266	DILI	0.077
AMES	0.014	Rat Oral Acute Toxicity	0.053	FDAMDD	0.287
Skin Sensitization	0.062	Carcinogencity	0.076	Eye Corrosion	0.227
Eye Irritation	0.693	Respiratory Toxicity	0.841	Bioconcentration Factors	2.202
IGC50	3.277	LC50FM		LC50DM	4.53
NR-AR	0.166	NR-AR-LBD	0.01	NR-AhR	0.028
NR-Aromatase	0.831	NR-ER	0.085	NR-ER-LBD	0.006
NR-PPAR-gamma	0.009	SR-ARE	0.08	SR-ATAD5	0.009
SR-HSE	0.017	SR-MMP	0.521

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD01816	Apocrine Sweat Gland Neoplasm	1.0004606100e-05
TCMD02202	Atypical absence seizure	1.0004606100e-05
TCMD06090	Cutaneous Fibrous Histiocytoma	1.0004606100e-05
TCMD20989	Schizoaffective disorder, bipolar type	1.0004606100e-05
TCMD02882	Bipolar I disorder	1.0014587252e-04

«
1
2
3
…
267
»

BACK