[(1R,5S,8R,9S,11S,13R,14R,16R,17R,18S,19R)-19-acetyloxy-11,16-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate

Details

• Internal ID: 1ed755ae-7e7a-463f-b792-f37003c9b48c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [(1R,5S,8R,9S,11S,13R,14R,16R,17R,18S,19R)-19-acetyloxy-11,16-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(=C)C2(CC3C14CC5(C6C7(CCCC6(C4C2OC(=O)C)C3N5C7)C)O)O
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1C(=C)[C@]2(C[C@H]3[C@@]14C[C@]5([C@@H]6[C@@]7(CCC[C@]6([C@@H]4[C@H]2OC(=O)C)[C@@H]3N5C7)C)O)O
• InChI: InChI=1S/C26H35NO6/c1-12(2)20(29)33-18-13(3)25(30)9-15-17-23-8-6-7-22(5)11-27(17)26(31,21(22)23)10-24(15,18)16(23)19(25)32-14(4)28/h12,15-19,21,30-31H,3,6-11H2,1-2,4-5H3/t15-,16+,17-,18+,19-,21-,22-,23+,24-,25+,26-/m1/s1
• InChI Key: MAOMVWHXLLFHSI-MJLSDNTCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₅NO₆
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.24643784 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 1.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.91%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.94%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.73%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.59%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.36%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.04%	96.61%
CHEMBL204	P00734	Thrombin	84.68%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.54%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.31%	94.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.63%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.55%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.30%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.13%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.97%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.70%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.68%	91.24%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.42%	95.36%
CHEMBL268	P43235	Cathepsin K	81.21%	96.85%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.91%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.86%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.82%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.38%	93.00%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.07%	96.77%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.00%	82.50%

Plants that contains it

• Delphinium gracile

Cross-Links

• PubChem: 101872597
• LOTUS: LTS0126458
• wikiData: Q105160453