[3-[5-[5-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

Details

• Internal ID: 26596f22-3b5e-4940-a5fb-a607e6636b0f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)O)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)O)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)O)OC)O
• InChI: InChI=1S/C58H88O20/c1-30-47(61)52(69-11)48(62)53(73-30)78-51-33(4)72-46(28-40(51)68-10)77-50-32(3)71-45(27-39(50)67-9)76-49-31(2)70-44(26-38(49)66-8)74-37-20-21-54(6)36(25-37)19-22-57(64)41(54)29-42(75-43(60)18-17-35-15-13-12-14-16-35)55(7)56(63,34(5)59)23-24-58(55,57)65/h12-19,30-34,37-42,44-53,59,61-65H,20-29H2,1-11H3
• InChI Key: IIOPSEVNHNVNNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₈O₂₀
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.58689519 g/mol
• Topological Polar Surface Area (TPSA): 258.00 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.71%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.71%	96.00%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.05%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.17%	95.50%
CHEMBL5028	O14672	ADAM10	90.65%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.34%	94.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.27%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.07%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.06%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.03%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.92%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.83%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.64%	96.47%
CHEMBL4302	P08183	P-glycoprotein 1	86.28%	92.98%
CHEMBL221	P23219	Cyclooxygenase-1	86.16%	90.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.92%	83.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.50%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.65%	93.56%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.87%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.62%	95.93%

Plants that contains it

• Araujia sericifera

Cross-Links

• PubChem: 72998536
• LOTUS: LTS0129856
• wikiData: Q105113658