Geraniol hydrate

Details

• Internal ID: c942187a-f651-4e93-a442-220b20879998
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-3,7-dimethyloct-2-ene-1,7-diol
• SMILES (Canonical): CC(=CCO)CCCC(C)(C)O
• SMILES (Isomeric): C/C(=C\CO)/CCCC(C)(C)O
• InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h6,11-12H,4-5,7-8H2,1-3H3/b9-6+
• InChI Key: JFIQWLBNEDZWHF-RMKNXTFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• SCHEMBL11223343
• JFIQWLBNEDZWHF-RMKNXTFCSA-N
• (2e)-3,7-dimethyl-2-octene-1,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.9487	94.87%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4761	47.61%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8829	88.29%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.9257	92.57%
CYP3A4 substrate	-	0.6102	61.02%
CYP2C9 substrate	-	0.8168	81.68%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.8068	80.68%
CYP2C9 inhibition	-	0.8429	84.29%
CYP2C19 inhibition	-	0.8575	85.75%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.7752	77.52%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	-	0.7489	74.89%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.8639	86.39%
Eye irritation	+	0.9682	96.82%
Skin irritation	-	0.5526	55.26%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6201	62.01%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7299	72.99%
skin sensitisation	+	0.7336	73.36%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5738	57.38%
Acute Oral Toxicity (c)	III	0.7612	76.12%
Estrogen receptor binding	-	0.9540	95.40%
Androgen receptor binding	-	0.8644	86.44%
Thyroid receptor binding	-	0.7918	79.18%
Glucocorticoid receptor binding	-	0.7772	77.72%
Aromatase binding	-	0.9236	92.36%
PPAR gamma	-	0.8390	83.90%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7517	75.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	89.56%	92.51%
CHEMBL1977	P11473	Vitamin D receptor	89.30%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.01%	98.95%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 10953994
• LOTUS: LTS0112621
• wikiData: Q104376010