10-[5-[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Details

• Internal ID: cc80a81b-4c6d-47a6-88f5-6730f9c14bdc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[5-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
• InChI: InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-61)13-14-57(31,23-78-58)32(63)16-56(55,58)6)54(29,4)10-9-33(52)83-50-45(85-49-44(74)40(70)36(66)26(18-60)80-49)38(68)28(21-77-50)82-51-46(84-48-42(72)34(64)24(62)19-75-48)41(71)37(67)27(81-51)20-76-47-43(73)39(69)35(65)25(17-59)79-47/h22,24-51,59-60,62-74H,7-21,23H2,1-6H3
• InChI Key: OPQUPAIXWBVUBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₇
• Molecular Weight: 1223.30 g/mol
• Exact Mass: 1222.59824772 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -3.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.26%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.08%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.01%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.55%	96.43%
CHEMBL233	P35372	Mu opioid receptor	88.45%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.94%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.69%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.25%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.18%	97.28%
CHEMBL5957	P21589	5'-nucleotidase	86.07%	97.78%
CHEMBL1937	Q92769	Histone deacetylase 2	84.50%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	83.73%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.32%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.73%	96.21%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.59%	82.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.26%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	81.19%	92.98%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.18%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%

Plants that contains it

• Cyclamen mirabile
• Cyclamen persicum

Cross-Links

• PubChem: 14217279
• LOTUS: LTS0087019
• wikiData: Q105196518