[(3S,4R,5S,6R)-4,5-dihydroxy-6-[(2R)-5-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate

Details

• Internal ID: 0f6655dd-6658-44a8-88eb-84024fb2b06a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(3S,4R,5S,6R)-4,5-dihydroxy-6-[(2R)-5-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
• SMILES (Canonical): CC(C)C1=CC=C(C=C1)CCC=C(C)C(=O)OC2COC(C(C2O)O)OCC(C)CCCC3=CCC(CC3)C(C)(C)O
• SMILES (Isomeric): C[C@H](CCCC1=CC[C@@H](CC1)C(C)(C)O)CO[C@H]2[C@H]([C@H]([C@H](CO2)OC(=O)/C(=C/CCC3=CC=C(C=C3)C(C)C)/C)O)O
• InChI: InChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24-,29+,30+,31+,32+,34-/m1/s1
• InChI Key: JTPNAVNBDHZIJG-LOLINVPLSA-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: 6.00
• Atomic LogP (AlogP): 6.00
• 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	+	0.8264	82.64%
Caco-2	-	0.8272	82.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9083	90.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	-	0.2183	21.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.9291	92.91%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.7471	74.71%
CYP3A4 substrate	+	0.7133	71.33%
CYP2C9 substrate	-	0.5945	59.45%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8875	88.75%
CYP2C9 inhibition	-	0.7091	70.91%
CYP2C19 inhibition	-	0.6669	66.69%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6575	65.75%
CYP2C8 inhibition	+	0.6956	69.56%
CYP inhibitory promiscuity	-	0.8772	87.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.7518	75.18%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7902	79.02%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9519	95.19%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.7595	75.95%
Androgen receptor binding	+	0.6242	62.42%
Thyroid receptor binding	+	0.5168	51.68%
Glucocorticoid receptor binding	+	0.6649	66.49%
Aromatase binding	+	0.5347	53.47%
PPAR gamma	+	0.5850	58.50%
Honey bee toxicity	-	0.6526	65.26%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.09%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.77%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.35%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.03%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.93%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.82%	89.34%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.61%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.99%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.81%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.61%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.25%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.51%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.90%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.83%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.05%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.78%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.50%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.38%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.51%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.82%	85.00%
CHEMBL5028	O14672	ADAM10	81.74%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.58%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.32%	96.90%
CHEMBL4581	P52732	Kinesin-like protein 1	80.22%	93.18%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

• Blumea obliqua

Cross-Links

• PubChem: 162931427
• LOTUS: LTS0188059
• wikiData: Q105134917