Bipinnatin H

Details

• Internal ID: 73ae984e-7867-4fa9-8fb2-18d05a545be7
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(2S,4R,6S,10R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2S)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
• SMILES (Canonical): CC1=C2C(C(CC(C3=CC(CC4(C(O4)C(=C1)O2)C)OC3=O)OC(=O)C)C5(CO5)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H](C(C[C@H](C3=C[C@H](C[C@@]4([C@H](O4)C(=C1)O2)C)OC3=O)OC(=O)C)[C@]5(CO5)C)OC(=O)C
• InChI: InChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16?,17-,20+,21-,23-,24-/m1/s1
• InChI Key: ZKPQWDXTJKFKDU-UJGRFZKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₉
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.17333247 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 1.20

Synonyms

• NSC702308
• CHEMBL1974305
• NSC-702308
• NCI60_036620

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.05%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.71%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.15%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.88%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.63%	96.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.16%	81.11%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.62%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.22%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.21%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.18%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.64%	94.00%

Plants that contains it

• Ailanthus altissima
• Ailanthus excelsus

Cross-Links

• PubChem: 396365
• LOTUS: LTS0268052
• wikiData: Q105199707