(+)-Grandifloracin

Details

• Internal ID: 651b8d81-0e6f-4452-b801-1684f361e7d9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1S,2S,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2(C3C=CC(C2=O)C4C3C(C(=O)C=C4)(COC(=O)C5=CC=CC=C5)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H]3C=C[C@H](C2=O)[C@@H]4[C@H]3[C@](C(=O)C=C4)(COC(=O)C5=CC=CC=C5)O)O
• InChI: InChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20+,21-,23-,27+,28-/m1/s1
• InChI Key: XXUFTPBMJHFXJE-MPGPANPZSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₈
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14711772 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.40

Synonyms

• CHEMBL2063132
• NSC781430
• NSC-781430
• 1309879-60-4

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
CHEMBL221	P23219	Cyclooxygenase-1	96.76%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.91%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.02%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.56%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.37%	82.69%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.05%	87.67%
CHEMBL5028	O14672	ADAM10	80.39%	97.50%

Plants that contains it

• Uvaria grandiflora
• Uvaria rufa

Cross-Links

• PubChem: 53362276
• LOTUS: LTS0076610
• wikiData: Q104399181