Milliamine I

Details

• Internal ID: fcd8edf1-3069-4616-ab19-2efc7cb674eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
• IUPAC Name: [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-hydroxybenzoyl)amino]benzoate
• InChI: InChI=1S/C36H39NO11/c1-17-14-26-34(45)18(2)30(47-32(44)21-10-6-8-12-24(21)37-31(43)22-11-7-9-13-25(22)40)36(48-19(3)39)27(33(36,4)5)23(34)15-20(16-38)29(42)35(26,46)28(17)41/h6-15,18,23,26-27,29-30,38,40,42,45-46H,16H2,1-5H3,(H,37,43)/t18-,23+,26+,27-,29-,30-,34-,35-,36-/m1/s1
• InChI Key: VUQHWMAXRXEJMP-WWUXGYBKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₉NO₁₁
• Molecular Weight: 661.70 g/mol
• Exact Mass: 661.25231106 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 3.00

Synonyms

• 91197-54-5
• [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-hydroxybenzoyl)amino]benzoate
• DTXSID50919895
• 9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 2-((2-hydroxybenzoyl)amino)benzoate (1aR-(1aalpha,1bbeta,4beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
• Benzoic acid, 2-((2-hydroxybenzoyl)amino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
• N-[2-({[9a-(Acetyloxy)-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]oxy}carbonyl)phenyl]-2-hydroxybenzene-1-carboximidic acid

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
CHEMBL1914	P06276	Butyrylcholinesterase	99.14%	95.00%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.54%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.26%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	90.11%	97.79%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.59%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.46%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.03%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.56%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.18%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL5028	O14672	ADAM10	83.23%	97.50%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	81.69%	80.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.40%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.04%	95.71%

Plants that contains it

• Euphorbia milii

Cross-Links

• PubChem: 146312
• LOTUS: LTS0099422
• wikiData: Q82892495