[4,5-Dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] 5-(6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl)-2-methylpent-2-enoate

Details

• Internal ID: edb8edf5-a772-425b-afbf-48f42bd4e258
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] 5-(6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl)-2-methylpent-2-enoate
• SMILES (Canonical): CC(CCCC1=CCC(CC1)C(=C)C)COC2C(C(C(CO2)OC(=O)C(=CCCC3=CCC(CC3O)C(=C)C)C)O)O
• SMILES (Isomeric): CC(CCCC1=CCC(CC1)C(=C)C)COC2C(C(C(CO2)OC(=O)C(=CCCC3=CCC(CC3O)C(=C)C)C)O)O
• InChI: InChI=1S/C35H54O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29-33,35-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3
• InChI Key: ZEKSGJIGZCPSAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₇
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.38695406 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7013	70.13%
Caco-2	-	0.8437	84.37%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8616	86.16%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9080	90.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8578	85.78%
P-glycoprotein inhibitior	+	0.7008	70.08%
P-glycoprotein substrate	+	0.6999	69.99%
CYP3A4 substrate	+	0.7046	70.46%
CYP2C9 substrate	-	0.8015	80.15%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.6460	64.60%
CYP2C9 inhibition	-	0.8997	89.97%
CYP2C19 inhibition	-	0.7174	71.74%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.7819	78.19%
CYP2C8 inhibition	+	0.5954	59.54%
CYP inhibitory promiscuity	-	0.9546	95.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7332	73.32%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.6679	66.79%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7492	74.92%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5519	55.19%
skin sensitisation	-	0.8820	88.20%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7921	79.21%
Acute Oral Toxicity (c)	III	0.6234	62.34%
Estrogen receptor binding	+	0.7576	75.76%
Androgen receptor binding	+	0.5843	58.43%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6065	60.65%
Aromatase binding	+	0.5811	58.11%
PPAR gamma	+	0.5742	57.42%
Honey bee toxicity	-	0.6991	69.91%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9810	98.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.30%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.12%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.59%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.10%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.63%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.35%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.03%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.92%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.31%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.72%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.10%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.06%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.55%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.40%	94.73%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.35%	95.93%

Plants that contains it

• Nidorella hottentotica

Cross-Links

• PubChem: 435625
• LOTUS: LTS0240837
• wikiData: Q105373385