Lavandulol

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	f198edcf-9b7f-45ca-b0ea-0e4dd46a6ad2
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name	(2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol
SMILES (Canonical)	CC(=CCC(CO)C(=C)C)C
SMILES (Isomeric)	CC(=CC[C@@H](CO)C(=C)C)C
InChI	InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1
InChI Key	CZVXBFUKBZRMKR-JTQLQIEISA-N
Popularity	40 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	3.00
Atomic LogP (AlogP)	2.53
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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(R)-Lavandulol

(-)-Lavandulol

(R)-(-)-Lavandulol

498-16-8

(-)-2-Isopropenyl-5-methyl-4-hexen-1-ol

(R)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol

4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (R)-

UNII-T2QB7QHN63

T2QB7QHN63

4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)-

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	+	0.9912	99.12%
Caco-2	+	0.5560	55.60%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5671	56.71%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.9616	96.16%
CYP3A4 substrate	-	0.6803	68.03%
CYP2C9 substrate	-	0.6591	65.91%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8412	84.12%
CYP2C9 inhibition	-	0.8791	87.91%
CYP2C19 inhibition	-	0.8368	83.68%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.8558	85.58%
CYP2C8 inhibition	-	0.9808	98.08%
CYP inhibitory promiscuity	-	0.8375	83.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6866	68.66%
Eye corrosion	+	0.7717	77.17%
Eye irritation	+	0.9858	98.58%
Skin irritation	+	0.7643	76.43%
Skin corrosion	+	0.7506	75.06%
Ames mutagenesis	-	0.8183	81.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.4592	45.92%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5713	57.13%
skin sensitisation	+	0.5706	57.06%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9608	96.08%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5305	53.05%
Acute Oral Toxicity (c)	III	0.7462	74.62%
Estrogen receptor binding	-	0.9397	93.97%
Androgen receptor binding	-	0.9130	91.30%
Thyroid receptor binding	-	0.9051	90.51%
Glucocorticoid receptor binding	-	0.9304	93.04%
Aromatase binding	-	0.8519	85.19%
PPAR gamma	-	0.8957	89.57%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	+	0.8373	83.73%

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
CHEMBL4040	P28482	MAP kinase ERK2	92.45%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	81.45%	99.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.43%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.93%	95.93%

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 millefolium

Ajania gracilis

Antiphiona pinnatisecta

Artemisia arborescens

Conioselinum anthriscoides

Diplotaenia cachrydifolia

Ferula feruloides