Isogeraniol

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	20666ab3-a796-45b0-a0e0-7602a7191173
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name	(3Z)-3,7-dimethylocta-3,6-dien-1-ol
SMILES (Canonical)	CC(=CCC=C(C)CCO)C
SMILES (Isomeric)	CC(=CC/C=C(/C)\CCO)C
InChI	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6-
InChI Key	DTHIOPUFUOMHAY-POHAHGRESA-N
Popularity	3 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	3.10
Atomic LogP (AlogP)	2.67
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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(Z)-iso-Geraniol

(3Z)-3,7-dimethylocta-3,6-dien-1-ol

(3Z)-3,7-Dimethyl-3,6-octadien-1-ol

3,7-Dimethyl-3Z,6-octadien-1-ol

3,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-

5944-20-7

(3Z)-isogeraniol

SCHEMBL1300875

CHEBI:144706

DTHIOPUFUOMHAY-POHAHGRESA-N

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	+	0.9913	99.13%
Caco-2	+	0.9806	98.06%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5966	59.66%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8856	88.56%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9772	97.72%
CYP3A4 substrate	-	0.7385	73.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.9071	90.71%
CYP2C9 inhibition	-	0.9337	93.37%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	-	0.9829	98.29%
CYP inhibitory promiscuity	-	0.8828	88.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6953	69.53%
Eye corrosion	+	0.6011	60.11%
Eye irritation	+	0.9873	98.73%
Skin irritation	+	0.8228	82.28%
Skin corrosion	-	0.8785	87.85%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5863	58.63%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5852	58.52%
skin sensitisation	+	0.8865	88.65%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.9409	94.09%
Estrogen receptor binding	-	0.9683	96.83%
Androgen receptor binding	-	0.8888	88.88%
Thyroid receptor binding	-	0.8630	86.30%
Glucocorticoid receptor binding	-	0.8648	86.48%
Aromatase binding	-	0.9064	90.64%
PPAR gamma	-	0.8863	88.63%
Honey bee toxicity	-	0.9465	94.65%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.7936	79.36%

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
CHEMBL4040	P28482	MAP kinase ERK2	93.80%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.22%	96.09%

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.

Bellis perennis

Daphne odora

Juniperus durangensis