Baccharanoid B1

Details

• Internal ID: daa33875-b805-4cee-b1a1-2a9d0d74538b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (1R,3R,6R,8R,13S,14R,17R,18E,20Z,24R,25S,26S)-6,14-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
• SMILES (Canonical): CC1CC(=O)OCC23CC(C(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(OCC1O)C(C)O)C)O
• SMILES (Isomeric): C[C@H]1CC(=O)OC[C@]23C[C@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@]45CO5)C)OC(=O)/C=C\C=C\[C@@H](OC[C@@H]1O)[C@@H](C)O)C)O
• InChI: InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17-,18+,19+,20-,21+,22+,23+,24+,27+,28+,29-/m0/s1
• InChI Key: PYYBXMVTBWYBDY-WDDWFXKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₁₀
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.26214747 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 0.70

Synonyms

• Baccharol
• Baccharanoid B1
• Baccharinoid B 1
• Q4419ZF871
• UNII-Q4419ZF871
• (4'R,7'R,8R)-7'-Deoxo-2'-deoxy-4',8-dihydroxy-7'-((1R)-1-hydroxyethyl)verrucarin A
• Verrucarin A, 7'-deoxo-2'-deoxy-4',8-dihydroxy-7'-((1R)-1-hydroxyethyl)-, (4'R,7'R,8R)-
• 71695-69-7
• CHEMBL1079019

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	96.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.47%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.69%	97.21%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.32%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.18%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.63%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.68%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.34%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.16%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.85%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.64%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.62%	94.80%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.15%	82.69%

Plants that contains it

• Baccharis megapotamica

Cross-Links

• PubChem: 46883113
• LOTUS: LTS0100405
• wikiData: Q105216860