3,7-Dimethyloct-5-ene-1,7-diol

Details

• Internal ID: a2654a7f-1902-429a-8b19-b98cff0a01cf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3,7-dimethyloct-5-ene-1,7-diol
• SMILES (Canonical): CC(CCO)CC=CC(C)(C)O
• SMILES (Isomeric): CC(CCO)CC=CC(C)(C)O
• InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3
• InChI Key: VXRCLLPWPPTREM-UHFFFAOYSA-N
• Popularity: 2 references 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: 1.40
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 1564-99-4
• DTXSID80711182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	+	0.9262	92.62%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4730	47.30%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9069	90.69%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.9205	92.05%
CYP3A4 substrate	-	0.6274	62.74%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.7954	79.54%
CYP3A4 inhibition	-	0.8161	81.61%
CYP2C9 inhibition	-	0.8876	88.76%
CYP2C19 inhibition	-	0.8562	85.62%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6950	69.50%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.7749	77.49%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7346	73.46%
Eye corrosion	+	0.4520	45.20%
Eye irritation	+	0.8863	88.63%
Skin irritation	+	0.7018	70.18%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6074	60.74%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6403	64.03%
skin sensitisation	+	0.8536	85.36%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4698	46.98%
Acute Oral Toxicity (c)	III	0.9059	90.59%
Estrogen receptor binding	-	0.9641	96.41%
Androgen receptor binding	-	0.9470	94.70%
Thyroid receptor binding	-	0.5189	51.89%
Glucocorticoid receptor binding	-	0.7377	73.77%
Aromatase binding	-	0.9169	91.69%
PPAR gamma	-	0.8903	89.03%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.5878	58.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	91.14%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.24%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	84.58%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.59%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Rosa gallica

Cross-Links

• PubChem: 54416293
• LOTUS: LTS0004724
• wikiData: Q82646739