Bisabolol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f2cfd893-c7f9-45a6-9f2b-fb03d7e3ff1e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
SMILES (Canonical)	CC1=CCC(CC1)C(C)(CCC=C(C)C)O
SMILES (Isomeric)	CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O
InChI	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1
InChI Key	RGZSQWQPBWRIAQ-LSDHHAIUSA-N
Popularity	642 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₆O
Molecular Weight	222.37 g/mol
Exact Mass	222.198365449 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	3.80
Atomic LogP (AlogP)	4.23
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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515-69-5

36HQN158VC

DTXSID5045964

DTXCID3025964

5-HEPTEN-2-OL, 6-METHYL-2-(4-METHYL-3-CYCLOHEXEN-1-YL)-

3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1R)-rel-

3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-, (alphaR,1R)-rel-

3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-, (R*,R*)-

GZE Skincare Oil

Bisabolol 0.5%

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8567	85.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4275	42.75%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7619	76.19%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.8727	87.27%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7630	76.30%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.7372	73.72%
CYP2C19 inhibition	-	0.7863	78.63%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.7807	78.07%
CYP2C8 inhibition	-	0.7676	76.76%
CYP inhibitory promiscuity	-	0.7213	72.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6310	63.10%
Eye corrosion	-	0.9199	91.99%
Eye irritation	+	0.7597	75.97%
Skin irritation	+	0.6357	63.57%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5390	53.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.9229	92.29%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5866	58.66%
Acute Oral Toxicity (c)	III	0.8480	84.80%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8402	84.02%
Thyroid receptor binding	-	0.6613	66.13%
Glucocorticoid receptor binding	-	0.6694	66.94%
Aromatase binding	-	0.7937	79.37%
PPAR gamma	-	0.6124	61.24%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9536	95.36%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.85%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.50%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.34%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.30%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abies nephrolepis

Abies sachalinensis var. mayriana

Abies sibirica subsp. semenovii