hyperibone K

Details

• Internal ID: 35c89591-8ce7-4cfd-aab1-eddc13089a4d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1R,3S,5R,7S,8R)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
• SMILES (Canonical): CC(=CCC12CC3C(C(C1=O)(C(=O)C(C2=O)(C3(C)C)CC=C(C)C)C(=O)C4=CC=CC=C4)C=C(C)C)C
• SMILES (Isomeric): CC(=CC[C@@]12C[C@H]3[C@H]([C@@](C1=O)(C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)C(=O)C4=CC=CC=C4)C=C(C)C)C
• InChI: InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)33(28(31)36,26(34)23-12-10-9-11-13-23)29(37)32(27(31)35,30(25,7)8)17-15-21(3)4/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31+,32-,33-/m1/s1
• InChI Key: HZHJUCBGNDWAOV-QRNABIBUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₄
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.29265975 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 8.00

Synonyms

• CHEMBL518985

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	98.12%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.40%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.16%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.02%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	81.70%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.59%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%

Plants that contains it

• Byrsonima crassifolia
• Hypericum scabrum
• Pyrola asarifolia subsp. asarifolia
• Quercus miyagii
• Rhodiola semenovii
• Rodgersia sambucifolia
• Rumex acetosa
• Terminalia catappa

Cross-Links

• PubChem: 44575719
• LOTUS: LTS0091338
• wikiData: Q105288356