[(1R,3R,4S,5S,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 39db1aa5-64f1-4774-abae-37a7c6aea886
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [(1R,3R,4S,5S,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CC23C4C5CC67C2C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)OC(=O)C)C(=C)C7)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1C[C@@]23[C@@H]4[C@@H]5C[C@]67[C@H]2[C@@H]([C@H]([C@H]([C@@]6([C@H]3N5C[C@]4([C@@H]1OC(=O)C)C)O)OC(=O)C)C(=C)C7)OC(=O)C
• InChI: InChI=1S/C31H41NO9/c1-8-13(2)26(36)41-19-11-30-22-18-10-29-9-14(3)20(21(23(29)30)38-15(4)33)25(40-17(6)35)31(29,37)27(30)32(18)12-28(22,7)24(19)39-16(5)34/h13,18-25,27,37H,3,8-12H2,1-2,4-7H3/t13-,18+,19-,20-,21-,22-,23-,24-,25-,27+,28-,29-,30-,31+/m1/s1
• InChI Key: RKYOEZWPNIZUAN-XDJGAADHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁NO₉
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.27813189 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 2.10

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	99.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.75%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.52%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.84%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.67%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.37%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.62%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.23%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.79%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.60%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.05%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.61%	96.47%
CHEMBL4208	P20618	Proteasome component C5	81.42%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.40%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.06%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.88%	82.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.20%	97.09%

Plants that contains it

• Tephrosia tinctoria

Cross-Links

• PubChem: 162848147
• LOTUS: LTS0053780
• wikiData: Q104923501