[(1S,2S,3'aR,4'S,6S,9R,9'aS,9'bR,10S,12S,13R)-9-hydroxy-6',9,9',13-tetramethyl-5-methylidene-2',4,7'-trioxospiro[3-oxatetracyclo[8.3.2.01,10.02,6]pentadec-14-ene-12,3'-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-4'-yl] acetate

Details

• Internal ID: c7ca016e-f545-4817-9082-e90c6643bf2a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(1S,2S,3'aR,4'S,6S,9R,9'aS,9'bR,10S,12S,13R)-9-hydroxy-6',9,9',13-tetramethyl-5-methylidene-2',4,7'-trioxospiro[3-oxatetracyclo[8.3.2.01,10.02,6]pentadec-14-ene-12,3'-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-4'-yl] acetate
• SMILES (Canonical): CC1C2(CC34C1(C=C3)C5C(CCC4(C)O)C(=C)C(=O)O5)C6C(CC(=C7C(C6OC2=O)C(=CC7=O)C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@]2(C[C@@]34[C@@]1(C=C3)[C@@H]5[C@@H](CC[C@@]4(C)O)C(=C)C(=O)O5)[C@@H]6[C@H](CC(=C7[C@@H]([C@H]6OC2=O)C(=CC7=O)C)C)OC(=O)C
• InChI: InChI=1S/C32H36O8/c1-14-11-20(34)22-15(2)12-21(38-18(5)33)24-25(23(14)22)39-28(36)31(24)13-30-9-10-32(30,17(31)4)26-19(7-8-29(30,6)37)16(3)27(35)40-26/h9-11,17,19,21,23-26,37H,3,7-8,12-13H2,1-2,4-6H3/t17-,19-,21-,23-,24+,25+,26-,29+,30-,31-,32+/m0/s1
• InChI Key: IWCXOAWJBMSSSA-VGPIAUPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆O₈
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24101810 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.45%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.23%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.44%	92.94%
CHEMBL4072	P07858	Cathepsin B	92.31%	93.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.49%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.37%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.16%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.49%	91.24%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.08%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.97%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.93%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.63%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%

Plants that contains it

• Artemisia anomala

Cross-Links

• PubChem: 163086867
• LOTUS: LTS0099636
• wikiData: Q105121500