Nerol

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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	cc68a1a0-14b5-4263-9689-9ed3d1ae123b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name	(2Z)-3,7-dimethylocta-2,6-dien-1-ol
SMILES (Canonical)	CC(=CCCC(=CCO)C)C
SMILES (Isomeric)	CC(=CCC/C(=C\CO)/C)C
InChI	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChI Key	GLZPCOQZEFWAFX-YFHOEESVSA-N
Popularity	791 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	2.90
Atomic LogP (AlogP)	2.67
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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106-25-2

Neryl alcohol

cis-Geraniol

(Z)-3,7-dimethylocta-2,6-dien-1-ol

(Z)-Geraniol

(2Z)-3,7-dimethylocta-2,6-dien-1-ol

cis-3,7-Dimethyl-2,6-octadien-1-ol

2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)-

Nerol (natural)

(Z)-Nerol

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	+	0.9823	98.23%
Caco-2	+	0.9449	94.49%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5576	55.76%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8692	86.92%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9789	97.89%
CYP3A4 substrate	-	0.6656	66.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.9088	90.88%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	-	0.7650	76.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	+	0.5325	53.25%
Eye irritation	+	0.9816	98.16%
Skin irritation	+	0.8492	84.92%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5883	58.83%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9812	98.12%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6241	62.41%
Acute Oral Toxicity (c)	III	0.8552	85.52%
Estrogen receptor binding	-	0.9769	97.69%
Androgen receptor binding	-	0.8729	87.29%
Thyroid receptor binding	-	0.9165	91.65%
Glucocorticoid receptor binding	-	0.8706	87.06%
Aromatase binding	-	0.9042	90.42%
PPAR gamma	-	0.8715	87.15%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9500	95.00%

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	89.22%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	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.

PubChem	643820
NPASS	NPC182840
ChEMBL	CHEMBL452683
LOTUS	LTS0244289
wikiData	Q415359

Nerol

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links