dimethyl (3S,7R,8R,11S,14R,16R,17S,20R,24S,29R,32S,33S,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate

Details

• Internal ID: 1c34cc22-fe09-4872-98e1-1aeb99977ff2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: dimethyl (3S,7R,8R,11S,14R,16R,17S,20R,24S,29R,32S,33S,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate
• SMILES (Canonical): CC1=C2C(=CC3=C1OC4(C5=CCC6C(C5=CC(=O)C4(O3)O)(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C9(CCC1(C3CC(CCC3(CCC1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
• SMILES (Isomeric): CC1=C2C(=CC3=C1O[C@]4(C5=CC[C@H]6[C@](C5=CC(=O)[C@]4(O3)O)(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C)[C@@]9(CC[C@]1([C@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
• InChI: InChI=1S/C60H80O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15,29-31,40,42-43,65H,16-28,32-33H2,1-14H3/t40-,42+,43-,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59-,60+/m0/s1
• InChI Key: XFSSXYTVOJFPIH-RWZNPEJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₀O₉
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.58023413 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 12.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL4208	P20618	Proteasome component C5	93.17%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.13%	99.23%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	92.63%	95.52%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.55%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.02%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.00%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.38%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.33%	82.38%
CHEMBL1871	P10275	Androgen Receptor	84.91%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.18%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.23%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.01%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.74%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.69%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163023824
• LOTUS: LTS0070784
• wikiData: Q105327267