[(1R,2S,4S,5R,9R,10R,13R,14S,15R,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7-oxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: b5b2624d-e405-4d19-962c-293fd226b51e
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [(1R,2S,4S,5R,9R,10R,13R,14S,15R,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7-oxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2CC(C3CCC4(C(C35C2O5)CC(=O)OC4C6=COC=C6)C)(C(C1(C)C)C(C(=O)OC)O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C[C@]([C@H]3CC[C@@]4([C@H]([C@]35[C@H]2O5)CC(=O)O[C@H]4C6=COC=C6)C)([C@H](C1(C)C)[C@H](C(=O)OC)O)C
• InChI: InChI=1S/C32H42O9/c1-8-16(2)27(35)40-25-18-14-31(6,23(29(25,3)4)22(34)28(36)37-7)19-9-11-30(5)20(32(19)26(18)41-32)13-21(33)39-24(30)17-10-12-38-15-17/h8,10,12,15,18-20,22-26,34H,9,11,13-14H2,1-7H3/b16-8+/t18-,19-,20-,22-,23+,24+,25-,26+,30-,31-,32+/m1/s1
• InChI Key: ZEFKBECROIVRLZ-GWZQZQAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₉
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.28288291 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 4.30

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	98.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.58%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.04%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.88%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.07%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.24%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.16%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.93%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.47%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.67%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.84%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.25%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.23%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.12%	100.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.09%	91.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.45%	83.10%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.86%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.29%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.98%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.55%	97.79%

Plants that contains it

• Swietenia macrophylla

Cross-Links

• PubChem: 163189531
• LOTUS: LTS0204233
• wikiData: Q105373177