(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6R)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

Details

• Internal ID: 05382fc8-8dc7-4de6-a2c4-80b429cce937
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6R)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
• SMILES (Canonical): CC(C1CC(C(C(O1)O)(C)O)(C)O)C2=CC3=C(C=C2)C4CC5C6(O5)CC=CC(=O)C6(C4CC3)C
• SMILES (Isomeric): C[C@H]([C@@H]1C[C@@]([C@]([C@@H](O1)O)(C)O)(C)O)C2=CC3=C(C=C2)[C@@H]4C[C@H]5[C@@]6(O5)CC=CC(=O)[C@@]6([C@H]4CC3)C
• InChI: InChI=1S/C28H36O6/c1-15(21-14-25(2,31)27(4,32)24(30)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(34-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23-,24+,25+,26-,27+,28-/m0/s1
• InChI Key: UPOXIHOCSBWLNQ-ZRKMADFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₆
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25118886 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 2.50

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	99.51%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.58%	95.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.45%	95.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.98%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.97%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.92%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.77%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.05%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.71%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.69%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.48%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.99%	95.89%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.80%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.96%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.40%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.52%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.26%	93.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.17%	90.24%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.76%	93.89%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.66%	95.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.06%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.31%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.00%	93.56%

Plants that contains it

• Salpichroa origanifolia

Cross-Links

• PubChem: 162966528
• LOTUS: LTS0181603
• wikiData: Q105276921