[(1R,2S,2'S,3R,3'aR,4R,4'R,5R,5'aS,6R,7S,9R,9'aS,9'bS)-7-acetyloxy-3,4,4'-trihydroxy-7'-methoxy-2',3,5'a,6,6',9,9'b-heptamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodecane-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl] benzoate

Details

• Internal ID: 9fa3830b-1a59-48a7-bc53-2e7692714ac3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1R,2S,2'S,3R,3'aR,4R,4'R,5R,5'aS,6R,7S,9R,9'aS,9'bS)-7-acetyloxy-3,4,4'-trihydroxy-7'-methoxy-2',3,5'a,6,6',9,9'b-heptamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodecane-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl] benzoate
• SMILES (Canonical): CC1CC2(C3CC(=O)C(=C(C3(CC(C2C14C(C(C(C5(C46CC(CC5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)O)(C)O)O)C)C)OC)C
• SMILES (Isomeric): C[C@H]1C[C@]2([C@@H]3CC(=O)C(=C([C@]3(C[C@H]([C@H]2[C@]14[C@@]([C@@H]([C@@H]([C@@]5([C@]46C[C@@](C[C@@H]5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)O)(C)O)O)C)C)OC)C
• InChI: InChI=1S/C40H52O11/c1-20-16-36(6)26-15-24(42)28(48-9)21(2)35(26,5)17-25(43)29(36)40(20)38(8,47)30(44)31(50-32(45)23-13-11-10-12-14-23)37(7)27(49-22(3)41)18-34(4)19-39(37,40)51-33(34)46/h10-14,20,25-27,29-31,43-44,47H,15-19H2,1-9H3/t20-,25+,26+,27-,29+,30+,31-,34+,35+,36-,37+,38-,39+,40-/m0/s1
• InChI Key: HBDADCOYAGNTLD-NJQUYGAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₁₁
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.35096247 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 4.20

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.56%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.16%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.73%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.67%	97.14%
CHEMBL2535	P11166	Glucose transporter	91.10%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.70%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.77%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL5028	O14672	ADAM10	86.85%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.70%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.08%	90.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.41%	85.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.17%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.42%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.32%	82.38%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%

Plants that contains it

• Ruptiliocarpon caracolito

Cross-Links

• PubChem: 162984798
• LOTUS: LTS0059279
• wikiData: Q105025219