(6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-15-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one

Details

• Internal ID: 46d52233-2559-4a99-aae2-8b682518bcc9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-15-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one
• SMILES (Canonical): CC(CC(=O)CC(C)(C)O)C1C(=O)C(C2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)C)C)O
• InChI: InChI=1S/C35H54O9/c1-18(14-21(36)16-32(2,3)42)26-28(39)30(41)35(7)23-10-9-22-19(15-20(23)12-13-34(26,35)6)8-11-25(33(22,4)5)44-31-29(40)27(38)24(37)17-43-31/h12,15,18,22-27,29-31,37-38,40-42H,8-11,13-14,16-17H2,1-7H3/t18-,22-,23-,24+,25+,26+,27+,29-,30+,31+,34-,35-/m1/s1
• InChI Key: XJWAIEFSYQNENI-JFFLNHBPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₉
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.37678330 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 2.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.80%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.25%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.53%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.24%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.40%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.88%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.80%	91.07%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.12%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	84.12%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.98%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.27%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.20%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.90%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.32%	92.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.79%	92.78%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.77%	90.24%
CHEMBL5028	O14672	ADAM10	81.26%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.15%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%

Plants that contains it

• Actaea podocarpa

Cross-Links

• PubChem: 16110017
• LOTUS: LTS0076450
• wikiData: Q105329264