bisglaucumlide C

Details

• Internal ID: 6a48ab96-c53a-4db5-9c95-dfc4b175cc7b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
• IUPAC Name: methyl (1R,2R,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
• SMILES (Canonical): CC1=CC2C(=C(CC3C2(CC(=O)C(CC(=O)C(=CCCC(=CC3=O)C)C)C(C)C)C(=O)OC)C)CC(C(C4CCC(C(O4)CC1)(C)O)(C)O)OC(=O)C
• SMILES (Isomeric): C/C/1=C\[C@H]2C(=C(C[C@H]3[C@@]2(CC(=O)[C@@H](CC(=O)/C(=C/CC/C(=C\C3=O)/C)/C)C(C)C)C(=O)OC)C)C[C@@H]([C@]([C@H]4CC[C@@]([C@@H](O4)CC1)(C)O)(C)O)OC(=O)C
• InChI: InChI=1S/C43H62O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h13,18-19,24,30,32-33,37-39,49-50H,11-12,14-17,20-23H2,1-10H3/b25-19-,26-18+,27-13+/t30-,32-,33+,37-,38+,39-,41+,42+,43-/m0/s1
• InChI Key: HEWUSQZLMQVZRO-DXURTGPESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₂O₁₀
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.43429817 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.50

Synonyms

• CHEMBL509764

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	98.85%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.07%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.24%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.77%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.70%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.44%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL5028	O14672	ADAM10	86.83%	97.50%
CHEMBL4208	P20618	Proteasome component C5	86.71%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.27%	93.04%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.91%	97.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.35%	97.56%
CHEMBL4072	P07858	Cathepsin B	85.23%	93.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.11%	93.99%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.03%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.65%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.75%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.01%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.95%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.77%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.32%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.02%	96.47%

Plants that contains it

• Brugmansia arborea
• Brugmansia sanguinea
• Datura innoxia

Cross-Links

• PubChem: 16083075
• LOTUS: LTS0212420
• wikiData: Q105000371