Basic information
- CAS
3776-39-4- Standard SMILES
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O- InChIKey
MQOJPNKACWKUGI-UJBBOIRVSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Overview
Sculponeatin D has been reported in Isodon japonicus, Isodon oresbius, and other organisms with data available.
Names & identifiers
- Preferred name
- Isodonine
- IUPAC
- (1S,4S,6S,8R,9S,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
- English name
- enmein
- Molecular formula
- C20H26O6
- Molecular weight
- 362.42
Names & synonyms
IsodoninIsodonineNSC 526961BRN 0047118NSC5269614-18-00-03114 (Beilstein Handbook Reference)SCHEMBL309571275H-5a,8-Methano-11H-cyclohepta(c)furo(3,4-e)(1)benzopyran-5,6(7H)-dione, decahydro-2,13-dihydroxy-1,1-dimethyl-7-methylene-, (2S,3as,5as,7R,8R,10aS,10bS,13R,13aR)-5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, decahydro-2,13-dihydroxy-1,1-dimethyl-7-methylene-, (2S,3aS,5aS,8R,10aS,10bS,13S,13aR)-enmein
Database identifiers
- CAS
3776-39-4- PubChem CID
- 73075
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 728
Physicochemical properties
- Melting point
- 274 · 274-276℃ (Decomposition) (ethanol )
- Boiling point
- 610.3 · 610.3±55.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 12.66 · 12.66±0.60(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesEnmein is isolated from I. serra with immunosuppressive effect[1].
Suppliers57 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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合肥翰刚医药科技有限公司+8618062405514 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
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佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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