8-Hydroxy geraniol

Details

• Internal ID: 63f60e5b-eff6-4286-a2e8-c5fbf666482c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-3-methyl-7-methylideneoct-2-ene-1,8-diol
• SMILES (Canonical): CC(=CCO)CCCC(=C)CO
• SMILES (Isomeric): C/C(=C\CO)/CCCC(=C)CO
• InChI: InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h6,11-12H,2-5,7-8H2,1H3/b9-6+
• InChI Key: KTRBKSRKPJSTKT-RMKNXTFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• KTRBKSRKPJSTKT-RMKNXTFCSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.8510	85.10%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5845	58.45%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9201	92.01%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.9185	91.85%
CYP3A4 substrate	-	0.5903	59.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.8715	87.15%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.8914	89.14%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.7871	78.71%
CYP2C8 inhibition	-	0.9243	92.43%
CYP inhibitory promiscuity	-	0.8323	83.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6056	60.56%
Eye corrosion	+	0.6455	64.55%
Eye irritation	+	0.8295	82.95%
Skin irritation	-	0.6657	66.57%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5661	56.61%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.7039	70.39%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5586	55.86%
Acute Oral Toxicity (c)	IV	0.5630	56.30%
Estrogen receptor binding	-	0.9346	93.46%
Androgen receptor binding	-	0.8765	87.65%
Thyroid receptor binding	-	0.8731	87.31%
Glucocorticoid receptor binding	-	0.7751	77.51%
Aromatase binding	-	0.7846	78.46%
PPAR gamma	-	0.6704	67.04%
Honey bee toxicity	-	0.9525	95.25%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9597	95.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.48%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.23%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.70%	97.29%

Plants that contains it

• Cistanche deserticola
• Cistanche phelypaea

Cross-Links

• PubChem: 6430784
• NPASS: NPC274904