(3R)-2-methyl-6-methylideneoct-7-ene-2,3-diol

Details

• Internal ID: 8785ec73-4572-45dd-9aaf-9a177a902c74
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R)-2-methyl-6-methylideneoct-7-ene-2,3-diol
• SMILES (Canonical): CC(C)(C(CCC(=C)C=C)O)O
• SMILES (Isomeric): CC(C)([C@@H](CCC(=C)C=C)O)O
• InChI: InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5,9,11-12H,1-2,6-7H2,3-4H3/t9-/m1/s1
• InChI Key: RAMZBSSISHLRAN-SECBINFHSA-N
• Popularity: 2 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: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.5307	53.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4648	46.48%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9296	92.96%
CYP3A4 substrate	-	0.6180	61.80%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7724	77.24%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.8043	80.43%
CYP2C19 inhibition	-	0.7655	76.55%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.7684	76.84%
CYP2C8 inhibition	-	0.9583	95.83%
CYP inhibitory promiscuity	-	0.8192	81.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6879	68.79%
Eye corrosion	-	0.8426	84.26%
Eye irritation	-	0.5073	50.73%
Skin irritation	+	0.6315	63.15%
Skin corrosion	-	0.8067	80.67%
Ames mutagenesis	-	0.7907	79.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5637	56.37%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6122	61.22%
skin sensitisation	+	0.7979	79.79%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8516	85.16%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6154	61.54%
Acute Oral Toxicity (c)	III	0.5289	52.89%
Estrogen receptor binding	-	0.8267	82.67%
Androgen receptor binding	-	0.8916	89.16%
Thyroid receptor binding	-	0.8340	83.40%
Glucocorticoid receptor binding	-	0.5725	57.25%
Aromatase binding	-	0.8534	85.34%
PPAR gamma	-	0.6505	65.05%
Honey bee toxicity	-	0.8229	82.29%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4787	47.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.27%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	89.60%	98.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.37%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.21%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.85%	97.29%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.61%	82.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.45%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.51%	89.34%

Plants that contains it

• Bidens graveolens
• Catha edulis
• Tanacetum annuum

Cross-Links

• PubChem: 11240729
• NPASS: NPC46752
• LOTUS: LTS0025565
• wikiData: Q105232722