17-[5-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

Details

• Internal ID: 30cdd37d-41e5-4262-996a-cce421f1ab42
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: 17-[5-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES (Canonical): CC(C)C(C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)OC
• SMILES (Isomeric): CC(C)C(C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)OC
• InChI: InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3
• InChI Key: YENSMNGJRGSIOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₃
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.43469209 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6517	65.17%
Caco-2	-	0.8733	87.33%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6766	67.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8215	82.15%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6187	61.87%
P-glycoprotein inhibitior	+	0.7102	71.02%
P-glycoprotein substrate	+	0.6391	63.91%
CYP3A4 substrate	+	0.7363	73.63%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.9615	96.15%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.8801	88.01%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.9006	90.06%
CYP2C8 inhibition	+	0.5862	58.62%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6123	61.23%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9171	91.71%
Skin irritation	-	0.6935	69.35%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7537	75.37%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8994	89.94%
Acute Oral Toxicity (c)	I	0.4843	48.43%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	+	0.6777	67.77%
Thyroid receptor binding	-	0.5599	55.99%
Glucocorticoid receptor binding	+	0.5573	55.73%
Aromatase binding	+	0.6171	61.71%
PPAR gamma	+	0.7081	70.81%
Honey bee toxicity	-	0.5807	58.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8731	87.31%

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	99.47%	97.25%
CHEMBL204	P00734	Thrombin	98.94%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	97.39%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.16%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.54%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.60%	96.77%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.15%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.05%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.65%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.60%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.51%	91.07%
CHEMBL233	P35372	Mu opioid receptor	89.16%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.12%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.98%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.96%	82.69%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.73%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	86.49%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.59%	95.71%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	85.16%	95.00%
CHEMBL236	P41143	Delta opioid receptor	83.49%	99.35%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.21%	83.10%
CHEMBL240	Q12809	HERG	82.80%	89.76%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.42%	99.00%
CHEMBL237	P41145	Kappa opioid receptor	82.32%	98.10%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.26%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.18%	96.47%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.81%	96.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.69%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.66%	98.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.40%	99.18%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.40%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.31%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.11%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73193543
• LOTUS: LTS0273238
• wikiData: Q105347322