Proceraoside B

Details

• Internal ID: 80ad8062-84f2-4a9f-9cc2-296a830d2a71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2S,6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)(CCCC(C)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)OC(=O)C(=CCCC(C)(C=C)O)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CCC[C@H](C)C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C\CC[C@@](C)(C=C)O)/C
• InChI: InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20-/t39-,41+,42-,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-,55-,56-,57-,58+,59+,60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,79-,80-,81-,82-,83+,84-,85-,86-,90+,91+,92-,93+,94+,95+/m0/s1
• InChI Key: HQJDTNQUMAVTSG-QFONWNOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₅H₁₅₂O₄₄
• Molecular Weight: 1998.20 g/mol
• Exact Mass: 1997.9690029 g/mol
• Topological Polar Surface Area (TPSA): 683.00 Ų
• XlogP: -1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.56%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	98.71%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.82%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.38%	96.47%
CHEMBL325	Q13547	Histone deacetylase 1	92.72%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	92.23%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.96%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL5028	O14672	ADAM10	90.26%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.02%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.43%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.89%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.55%	95.93%
CHEMBL1871	P10275	Androgen Receptor	87.43%	96.43%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.14%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	86.96%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.82%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.96%	85.31%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.30%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.78%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.40%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.05%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	82.57%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.47%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.36%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.06%	92.94%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	81.20%	93.07%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.95%	95.44%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.83%	90.08%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.62%	97.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.32%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.16%	91.24%

Plants that contains it

• Albizia procera

Cross-Links

• PubChem: 162989413
• LOTUS: LTS0107151
• wikiData: Q105032268