Santolina alcohol

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	9c126af8-8542-476a-a286-b586919a96f8
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	3-ethenyl-2,5-dimethylhex-4-en-2-ol
SMILES (Canonical)	CC(=CC(C=C)C(C)(C)O)C
SMILES (Isomeric)	CC(=CC(C=C)C(C)(C)O)C
InChI	InChI=1S/C10H18O/c1-6-9(7-8(2)3)10(4,5)11/h6-7,9,11H,1H2,2-5H3
InChI Key	JWGLVEFPXSKNBN-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈O
Molecular Weight	154.25 g/mol
Exact Mass	154.135765193 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.53
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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21149-19-9

2,5-Dimethyl-3-vinyl-4-hexen-2-ol

3-Ethenyl-2,5-dimethyl-4-hexen-2-ol

4-Hexen-2-ol, 3-ethenyl-2,5-dimethyl-

(3S)-2,5-Dimethyl-3-vinyl-hex-4-en-2-ol

3-ethenyl-2,5-dimethylhex-4-en-2-ol

SCHEMBL11886111

DTXSID00943468

JWGLVEFPXSKNBN-UHFFFAOYSA-N

2,5-Dimethyl-3-vinyl-4-hexen-2-ol #

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	+	0.9837	98.37%
Caco-2	+	0.7156	71.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4159	41.59%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9458	94.58%
P-glycoprotein substrate	-	0.9768	97.68%
CYP3A4 substrate	-	0.6480	64.80%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7969	79.69%
CYP3A4 inhibition	-	0.7487	74.87%
CYP2C9 inhibition	-	0.7895	78.95%
CYP2C19 inhibition	-	0.6657	66.57%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.8819	88.19%
CYP2C8 inhibition	-	0.9609	96.09%
CYP inhibitory promiscuity	-	0.7475	74.75%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.5688	56.88%
Eye corrosion	+	0.8432	84.32%
Eye irritation	+	0.9783	97.83%
Skin irritation	+	0.8729	87.29%
Skin corrosion	-	0.6049	60.49%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7033	70.33%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.6282	62.82%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8321	83.21%
Nephrotoxicity	+	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.8114	81.14%
Estrogen receptor binding	-	0.8153	81.53%
Androgen receptor binding	-	0.8282	82.82%
Thyroid receptor binding	-	0.7997	79.97%
Glucocorticoid receptor binding	-	0.7655	76.55%
Aromatase binding	-	0.7647	76.47%
PPAR gamma	-	0.7976	79.76%
Honey bee toxicity	-	0.6139	61.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.7051	70.51%

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
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.30%	91.11%

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.

Achillea crithmifolia

Achillea fragrantissima

Artemisia afra

Artemisia judaica

Seriphidium herba-alba

Tanacetum vulgare