Millettin
Basic information
- CAS
78338-36-0- Standard SMILES
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc5cc(O)ccc54)oc13)C=CC(C)(C)O2- InChIKey
ZRHZEZGNBCGSBJ-UHFFFAOYSA-N- Molecular formula
- C25H22O6
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.14163842
Overview
Millettin has been reported in Millettia extensa with data available.
Names & identifiers
- Preferred name
- Millettin
- IUPAC
- 7,21-dihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),3(11),4(9),5,7,14,18,20-octaen-2-one
Names & synonyms
Millettin78338-36-02H,6H-Benzofuro(2,3-b)pyrano(3,2-g)(1)benzopyran-6-one,5,9-dihydroxy-2,2-dimethyl-13-(3-methyl-2-butenyl)-5,9-dihydroxy-2,2-dimethyl-13-(3-methyl-2-butenyl)-2h,6h-benzofuro[2,3-b]pyrano[3,2-g][1]benzopyran-6-oneSCHEMBL9466678CHEMBL4549847SCHEMBL29379259DTXSID50229007LMPK121600105,9-Dihydroxy-2,2-dimethyl-13-(3-methylbut-2-en-1-yl)-2H,6H-benzo[4,5]furo[3,2-e]benzo[1,2-b:5,4-b']dipyran-6-one
Database identifiers
- CAS
78338-36-0- PubChem CID
- 157189
- DTXSID
DTXSID50229007- ChEMBL
CHEMBL4549847- Nikkaji
- J472.049K
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 783
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Other Flavonoids [PK1216]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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