[(1R,2R,3R,4S,5R,6S,7S,8S,9R,11R,12S,14R,17S,18S)-4,6,18-triacetyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate

Details

• Internal ID: 6b718573-6650-422b-a903-31b99d58aaa6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [(1R,2R,3R,4S,5R,6S,7S,8S,9R,11R,12S,14R,17S,18S)-4,6,18-triacetyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
• SMILES (Canonical): CC(=O)OC1C2C(=C)CC34C1C56C(C(C3O)N(C5C4C2=O)C)C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2C(=C)C[C@]34[C@@H]1[C@]56[C@H]([C@H]([C@H]3O)N([C@@H]5[C@H]4C2=O)C)[C@]([C@@H]([C@@H]([C@H]6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O
• InChI: InChI=1S/C34H37NO11/c1-14-12-33-20-22(40)19(14)23(43-15(2)37)26(33)34-25(21(28(33)41)35(6)27(20)34)32(5,13-36)29(44-16(3)38)24(30(34)45-17(4)39)46-31(42)18-10-8-7-9-11-18/h7-11,13,19-21,23-30,41H,1,12H2,2-6H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29+,30+,32-,33-,34+/m0/s1
• InChI Key: KCCYFKIQPUNVNA-VZWVQGITSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₇NO₁₁
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.23666100 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 0.90

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
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.35%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.22%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.81%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.48%	93.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.35%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	86.41%	92.97%
CHEMBL340	P08684	Cytochrome P450 3A4	86.38%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.21%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL5028	O14672	ADAM10	83.48%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.46%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.06%	95.50%

Plants that contains it

• Delphinium barbeyi

Cross-Links

• PubChem: 101995294
• LOTUS: LTS0217776
• wikiData: Q105138673