10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-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-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde

Details

• Internal ID: bc7b0e76-c9f3-49c0-8c52-89a0660b8ac6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-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-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C8C3(CC(C9(C8CC(CC9)(C)C=O)CO)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C8C3(CC(C9(C8CC(CC9)(C)C=O)CO)O)C)C)C
• InChI: InChI=1S/C52H84O22/c1-47(2)29-9-12-50(5)30(8-7-23-24-15-48(3,21-55)13-14-52(24,22-56)31(58)16-51(23,50)6)49(29,4)11-10-32(47)72-45-41(74-44-40(66)37(63)34(60)26(17-53)69-44)36(62)28(20-68-45)71-46-42(38(64)35(61)27(18-54)70-46)73-43-39(65)33(59)25(57)19-67-43/h7,21,24-46,53-54,56-66H,8-20,22H2,1-6H3
• InChI Key: FWUBJULUZZNJHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -1.00

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	97.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.42%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.32%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.01%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.14%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.41%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.15%	97.28%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.88%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.66%	94.00%
CHEMBL5028	O14672	ADAM10	82.45%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.31%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	81.53%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.71%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.66%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.50%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%

Plants that contains it

• Myrsine pellucida

Cross-Links

• PubChem: 162885098
• LOTUS: LTS0116857
• wikiData: Q105003578