[(1S,2R,7S,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

Details

• Internal ID: 4369ab68-052f-47c6-9271-4d352b5ae5fc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [(1S,2R,7S,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)O)C)C)C3C(CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)OC(=O)C
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)C)OC(=O)C
• InChI: InChI=1S/C30H42O7/c1-15(21-14-27(4)29(6,37-27)25(33)35-21)24-20(34-16(2)31)13-19-17-12-23-30(36-23)10-7-8-22(32)28(30,5)18(17)9-11-26(19,24)3/h7-8,15,17-21,23-25,33H,9-14H2,1-6H3/t15-,17-,18+,19+,20-,21-,23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
• InChI Key: MYXQLZRXBHWFOU-HBURTBHXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₇
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.29305367 g/mol
• Topological Polar Surface Area (TPSA): 97.90 Ų
• XlogP: 3.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.55%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.11%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.45%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.56%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.21%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.69%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.18%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.35%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.84%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.36%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.94%	97.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.83%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	81.56%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.06%	100.00%

Plants that contains it

• Physalis virginiana

Cross-Links

• PubChem: 46198374
• LOTUS: LTS0220317
• wikiData: Q105175295