Basic information
- CAS
73435-47-9- Standard SMILES
COC(=O)[C@@]12COC34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O- InChIKey
XNSDRSYXOLTAQT-VQRLCXRESA-N- Molecular formula
- C26H32O11
- Average molar mass
- 520.5 g/mol
- Monoisotopic mass
- 520.19446183
Names & identifiers
- Preferred name
- CID 192033
- IUPAC
- methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
- English name
- Dehydrobruceine A
- Molecular formula
- C26H32O11
- Molecular weight
- 520.53
Names & synonyms
DTXSID1091488195660-29-0Methyl (1R,2R,3R,3aR,4R,6aR,11aR,11bS)-1,2,10-trihydroxy-8,11a-dimethyl-4-[(3-methylbutanoyl)oxy]-5,9-dioxo-1,4,5,6a,7,9,11a,11b-octahydro-2H-11c,3-(epoxymethano)phenanthro[10,1-bc]pyran-3(3aH)-carboxylateMethyl 1,2,10-trihydroxy-8,11a-dimethyl-4-[(3-methylbutanoyl)oxy]-5,9-dioxo-1,4,5,6a,7,9,11a,11b-octahydro-2H-11c,3-(epoxymethano)phenanthro[10,1-bc]pyran-3(3aH)-carboxylateDehydrobruceine APicrasa-1,4-dien-21-oic acid, 13,20-epoxy-2,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-3,16-dioxo-, methyl ester, (11β,12α,15β)-
Database identifiers
- CAS
73435-47-9、95660-29-0- PubChem CID
- 192033
- DTXSID
DTXSID10914881
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Boiling point
- 728.8 · 728.8±60.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 7.9 · 7.90±0.70(Predicted)
Chemistry & industry
Applications
UsesDehydrobruceine A is a low potent antitrypanosomal agent, with an IC50 of 88.5 nM for Plasmodium falciparum[1].
Suppliers12 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
上海研纯生物医药科技有限公司4001-009266 17349750668 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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