N-[3-[(1R,3R,5S,7R,11S,12S,13R,16R,19S,20R,21S)-1,20,21-trihydroxy-10,10-dimethyl-17-methylidene-18-oxo-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-5-yl]propyl]acetamide

Details

• Internal ID: d938873e-bd42-4b59-9a8e-165309485d8e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: N-[3-[(1R,3R,5S,7R,11S,12S,13R,16R,19S,20R,21S)-1,20,21-trihydroxy-10,10-dimethyl-17-methylidene-18-oxo-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-5-yl]propyl]acetamide
• SMILES (Canonical): CC(=O)NCCCC1OC2CCC(C3C24C5CCC6C(C5(C(=O)C6=C)C(C3O)(OC4O1)O)O)(C)C
• SMILES (Isomeric): CC(=O)NCCC[C@H]1O[C@@H]2CCC([C@H]3[C@@]24[C@H]5CC[C@H]6[C@@H]([C@@]5(C(=O)C6=C)[C@]([C@@H]3O)(O[C@H]4O1)O)O)(C)C
• InChI: InChI=1S/C26H37NO8/c1-12-14-7-8-15-24-16-9-10-23(3,4)18(24)21(31)26(32,25(15,19(12)29)20(14)30)35-22(24)34-17(33-16)6-5-11-27-13(2)28/h14-18,20-22,30-32H,1,5-11H2,2-4H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,21-,22-,24-,25-,26+/m1/s1
• InChI Key: OPMIIISEUNUWGG-QPPUXYKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₇NO₈
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.25191714 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.60

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	98.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.21%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.50%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.31%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.31%	97.28%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	88.16%	90.48%
CHEMBL259	P32245	Melanocortin receptor 4	88.00%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	87.93%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.72%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.11%	91.24%
CHEMBL2514	O95665	Neurotensin receptor 2	86.00%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.17%	98.33%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.14%	96.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.40%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	84.22%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.34%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.31%	93.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.58%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%
CHEMBL5028	O14672	ADAM10	80.55%	97.50%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 51006978
• LOTUS: LTS0102155
• wikiData: Q105196436