(3S,4aS,4bR,7R,8aR,10aR)-3-[(1R)-2-[(2S,4aR,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

Details

• Internal ID: 9579ff03-4f85-4f85-8c0b-f7cbd3bbe0a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aS,4bR,7R,8aR,10aR)-3-[(1R)-2-[(2S,4aR,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
• SMILES (Canonical): CC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)C(C4CC5C6(CCC(CC6CCC5(C(=C)C4=O)C)(C)C=C)C)O)C)C
• SMILES (Isomeric): C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@]3([C@H]2C[C@H](C(=O)C3=C)[C@H](C(=O)[C@]4(CC[C@@H]5C(=C4)CC[C@H]6[C@]5(CCCC6(C)C)C)C)O)C)C)C=C
• InChI: InChI=1S/C40H60O3/c1-10-36(5)20-21-39(8)27(24-36)14-19-38(7)25(2)32(41)28(22-31(38)39)33(42)34(43)37(6)18-15-29-26(23-37)12-13-30-35(3,4)16-11-17-40(29,30)9/h10,23,27-31,33,42H,1-2,11-22,24H2,3-9H3/t27-,28-,29-,30-,31-,33-,36-,37+,38+,39-,40+/m1/s1
• InChI Key: HABLYLGYDIJAPY-SIUSXJPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₃
• Molecular Weight: 588.90 g/mol
• Exact Mass: 588.45424577 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 11.40

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	97.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.13%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	92.25%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.88%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.54%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.13%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.49%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.15%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.14%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.77%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.47%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.88%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.83%	97.36%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.55%	97.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.34%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 162999483
• LOTUS: LTS0020270
• wikiData: Q105024770