(+)-Geranyllinalool

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	4099d2b8-01aa-4906-bb13-cdd518a18ad8
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name	(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
SMILES (Canonical)	CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
SMILES (Isomeric)	CC(=CCC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O)/C)/C)C
InChI	InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+/t20-/m1/s1
InChI Key	IQDXAJNQKSIPGB-WAYIDIRISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₄O
Molecular Weight	290.50 g/mol
Exact Mass	290.260965704 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	6.40
Atomic LogP (AlogP)	6.12
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	10

Synonyms

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Geranyllinalool, (+)-

UNII-J5TL18A54U

J5TL18A54U

1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (3S,6E,10E)-

1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (S-(E,E))-

157008-64-5

(+)-Geranyl linalool

Q27281233

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	+	0.9907	99.07%
Caco-2	+	0.8242	82.42%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4009	40.09%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6814	68.14%
P-glycoprotein inhibitior	-	0.8327	83.27%
P-glycoprotein substrate	-	0.9445	94.45%
CYP3A4 substrate	-	0.5375	53.75%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.7511	75.11%
CYP3A4 inhibition	-	0.8586	85.86%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.6869	68.69%
CYP2C8 inhibition	-	0.8987	89.87%
CYP inhibitory promiscuity	-	0.8513	85.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.7964	79.64%
Eye irritation	+	0.6350	63.50%
Skin irritation	+	0.7483	74.83%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4112	41.12%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	+	0.8831	88.31%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8830	88.30%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.9000	90.00%
Estrogen receptor binding	-	0.7134	71.34%
Androgen receptor binding	-	0.7770	77.70%
Thyroid receptor binding	+	0.6051	60.51%
Glucocorticoid receptor binding	+	0.5874	58.74%
Aromatase binding	-	0.6009	60.09%
PPAR gamma	+	0.8224	82.24%
Honey bee toxicity	-	0.8017	80.17%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9387	93.87%

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.05%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.60%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.45%	90.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.21%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

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.