Forskoditerpenoside D

Details

• Internal ID: 9bec2f3d-2106-454c-8768-769ca9b19398
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(CCC(C2(C3C(=O)CC(OC3(C1OC(=O)C)C)(C)C=C)C)OC4C(C(C(C(O4)CO)O)O)O)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)([C@H]4C(=O)C[C@](O[C@@]4([C@H]1OC(=O)C)C)(C)C=C)C
• InChI: InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1
• InChI Key: VTUVSVLCBDCVJA-ZRHKENGMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₁₂
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29892690 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.70

Synonyms

• 6beta,7beta-diacetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside
• (3R,4aS,5S,6S,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromene-5,6-diyl diacetate
• CHEBI:65908
• DTXSID801100067
• Q27134403
• (3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5,6-Bis(acetyloxy)-3-ethenyl-10-(beta-D-glucopyranosyloxy)dodecahydro-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one
• [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
• 1041183-13-4

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	98.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.97%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.91%	91.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	92.17%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.39%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.99%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	81.94%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.98%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.39%	96.77%

Plants that contains it

• Plectranthus barbatus

Cross-Links

• PubChem: 24795561
• LOTUS: LTS0205083
• wikiData: Q27134403