Acutissimatriterpene B

Details

• Internal ID: d8e476c9-cd72-4ee5-8030-5f14165a0e64
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: (5S,8R)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one
• SMILES (Canonical): CC12CC=C3CC(OCC3(C1CC(C4(C2CCC56C4(C5)CCC6C7=CC8(CC(CO8)(C)OC)OC7=O)C)O)C)C9=CC=CC=C9
• SMILES (Isomeric): C[C@]12CC=C3C[C@H](OC[C@@]3([C@@H]1C[C@H]([C@@]4([C@@H]2CC[C@@]56[C@@]4(C5)CC[C@H]6C7=C[C@]8(C[C@@](CO8)(C)OC)OC7=O)C)O)C)C9=CC=CC=C9
• InChI: InChI=1S/C39H50O6/c1-33(42-5)20-39(44-22-33)19-26(32(41)45-39)27-12-16-38-21-37(27,38)15-13-29-34(2)14-11-25-17-28(24-9-7-6-8-10-24)43-23-35(25,3)30(34)18-31(40)36(29,38)4/h6-11,19,27-31,40H,12-18,20-23H2,1-5H3/t27-,28-,29+,30+,31+,33+,34+,35-,36-,37+,38+,39+/m0/s1
• InChI Key: DUBRTGHCJCCRAJ-NDPQQQCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₆
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.36073931 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 6.40

Synonyms

• CHEMBL505248

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	98.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.11%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.97%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.56%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.28%	99.23%
CHEMBL5028	O14672	ADAM10	87.49%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.28%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.62%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.82%	90.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.63%	83.00%

Plants that contains it

• Phyllanthus acutissimus

Cross-Links

• PubChem: 24862485
• LOTUS: LTS0071507
• wikiData: Q104989158