Basic information
- CAS
76948-72-6- Standard SMILES
COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)ccc1O- InChIKey
OCBGWPJNUZMLCA-RDJZCZTQSA-N- Molecular formula
- C20H18O8
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.10016753
Overview
(2S)-2,3-Dihydro-2beta-(hydroxymethyl)-3alpha-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one has been reported in Erycibe obtusifolia, Hibiscus taiwanensis, and other organisms with data available.
Names & identifiers
- Preferred name
- CID 335652
- IUPAC
- (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
- English name
- cleomiscosin A
- Molecular formula
- C20H18O8
- Molecular weight
- 386.35
Names & synonyms
NSC346197NSC-346197E88640(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneNSC 346197cleomiscosin ACleomiscosin A, 10 mM in DMSO(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one,2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-,(2R,3R)-rel-
Database identifiers
- CAS
76948-72-6- PubChem CID
- 335652
- Nikkaji
- J473.243J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Melting point
- 245 · 245-247℃
- Boiling point
- 632.7 · 632.7±55.0 °C(Predicted)
- Density
- 1.403 · 1.403
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Acetonitrile (Slightly, Heated), Methanol (Slightly), Pyridine (Slightly)
- pka
- 9.65 · 9.65±0.35(Predicted)
- form
- Solid
- color
- White to Off-White
- LogP
- 2.161 · 2.161 (est)
Chemistry & industry
Applications
UsesCleomiscosin A is a known coumarinolignan and an important constituent of the methanolic extract of Hyoscyamus niger seeds (MHN) responsible for anti-inflammatory activity.
Suppliers61 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Aladdin Scientific[email protected]
南宁赛菲尔生物科技有限公司18877121284;15078879878 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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