[(2S,3R,4R,5S,6R)-2-[[(4S,4aR,7S,10aS,11bS)-7-hydroxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: b9f40bb2-b895-47d5-a4c8-913bd3b7c9f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R,4R,5S,6R)-2-[[(4S,4aR,7S,10aS,11bS)-7-hydroxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
• SMILES (Isomeric): CC1=C2[C@H](CC3=C([C@@H]2O)CC[C@@H]4[C@@]3(CCC[C@]4(C)CO[C@@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
• InChI: InChI=1S/C35H46O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,26,28-30,33,36-40H,6-10,13-15H2,1-5H3/t20-,23+,24-,26-,28+,29+,30+,33-,34+,35+/m0/s1
• InChI Key: SKMXIFVDKPBRPB-COAGKCETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₃
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.29384152 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 2.10

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	99.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.18%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.76%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.45%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.06%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	89.78%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.35%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.18%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.21%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.41%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.30%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.89%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.18%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.81%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.38%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.89%	82.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.04%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	80.99%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.91%	97.14%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.70%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%

Plants that contains it

• Hypericum geminiflorum
• Phlogacanthus curviflorus

Cross-Links

• PubChem: 162844379
• LOTUS: LTS0085361
• wikiData: Q105145564