(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-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: 818a5aa3-1af6-42d8-98b6-46ee4c27dd6f
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-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(C1=CC2=C(C=C1)C3CC4C5(O4)CC=CC(=O)C5(C3CC2)C)C6(CC(C(CO6)(C)O)(C)O)O
• SMILES (Isomeric): C[C@@H](C1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@@]5(O4)CC=CC(=O)[C@@]5([C@H]3CC2)C)[C@]6(C[C@@]([C@](CO6)(C)O)(C)O)O
• InChI: InChI=1S/C28H36O6/c1-16(28(32)14-24(2,30)25(3,31)15-33-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(34-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30-32H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28+/m0/s1
• InChI Key: PWJFVQWBQJRDTE-YHGGEORMSA-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: 2.20

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	99.14%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.79%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.27%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.86%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.92%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.10%	85.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.80%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.52%	90.71%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	87.52%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.52%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	85.51%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.21%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.40%	91.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.86%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.11%	91.03%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.09%	92.50%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.41%	93.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.27%	93.56%

Plants that contains it

• Salpichroa origanifolia

Cross-Links

• PubChem: 11070678
• LOTUS: LTS0070993
• wikiData: Q105215868