6-Ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol

Details

• Internal ID: a379d6e6-04e8-4846-97e9-b2295343e071
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol
• SMILES (Canonical): CC(C)(C(CCC(C)(C=C)C=CC1=CC=C(C=C1)O)O)O
• SMILES (Isomeric): CC(C)(C(CCC(C)(C=C)C=CC1=CC=C(C=C1)O)O)O
• InChI: InChI=1S/C18H26O3/c1-5-18(4,13-11-16(20)17(2,3)21)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19-21H,1,11,13H2,2-4H3
• InChI Key: QIXGHNLALDUHDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.6846	68.46%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7353	73.53%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6183	61.83%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.7808	78.08%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.7554	75.54%
CYP3A4 inhibition	-	0.5200	52.00%
CYP2C9 inhibition	-	0.7906	79.06%
CYP2C19 inhibition	-	0.7355	73.55%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.7345	73.45%
CYP2C8 inhibition	-	0.5708	57.08%
CYP inhibitory promiscuity	-	0.8534	85.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6553	65.53%
Eye corrosion	-	0.9634	96.34%
Eye irritation	-	0.9238	92.38%
Skin irritation	-	0.5402	54.02%
Skin corrosion	-	0.7438	74.38%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7660	76.60%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7183	71.83%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4609	46.09%
Acute Oral Toxicity (c)	III	0.8269	82.69%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	+	0.8100	81.00%
Glucocorticoid receptor binding	+	0.5578	55.78%
Aromatase binding	+	0.7266	72.66%
PPAR gamma	+	0.7005	70.05%
Honey bee toxicity	-	0.8620	86.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	95.69%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.18%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.76%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.13%	89.62%
CHEMBL206	P03372	Estrogen receptor alpha	84.64%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.06%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	82.03%	91.49%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 74343864
• LOTUS: LTS0216743
• wikiData: Q105222458