Basic information
- CAS
62596-35-4- Standard SMILES
CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2OC(C(C)(C)O)C4)O1- InChIKey
BKIVBOLDWRIFMA-UHFFFAOYSA-N- Molecular formula
- C25H24O7
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.1522031
Overview
Neocyclomorusin has been reported in Morus alba with data available.
Names & identifiers
- Preferred name
- Neocyclomorusin
- IUPAC
- 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
- English name
- Neocyclomorusin
- Molecular formula
- C25H24O7
- Molecular weight
- 436.45
Names & synonyms
NEOCYCLOMORUSIN62596-35-4DTXSID00131692711,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo(12.9.0.03,12.04,9.018,23)tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-oneRefChem:165162DTXCID601746748CHEMBL1770314orb1682036HY-N8272MCA59635BDBM50343140
Show more names
8,9-Dihydro-6,12-dihydroxy-9-(1-hydroxy-1-methylethyl)-3,3-dimethyl-3H,7H-pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one3H,7H-Pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one, 8,9-dihydro-6,12-dihydroxy-9-(1-hydroxy-1-methylethyl)-3,3-dimethyl-
TN4634AKOS040762102FS-7909DA-76084CS-01421776,12-Dihydroxy-9-(1-hydroxy-isopropyl)-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one6,12-Dihydroxy-9-(2-hydroxypropan-2-yl)-3,3-dimethyl-8,9-dihydro-3H,7H-benzo[2,3]oxepino[4,5-b]pyrano[2,3-h]chromen-7-one6,12-Dihydroxy-9-(2-hydroxypropan-2-yl)-3,3-dimethyl-8,9-dihydro-3H,7H-pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 843
Physicochemical properties
- Melting point
- 261 · 261-264 °C
- Boiling point
- 689.3 · 689.3±55.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 7.02 · 7.02±0.60(Predicted)
- color
- Yellow
Chemistry & industry
Applications
UsesNeocyclomorusin (compound 6) is a flavonoid. Neocyclomorusin can be isolated from Erythrina sigmoidea. Neocyclomorusin inhibits the CCRF-CEM cell line with an IC50 value of 59.02 μM[1].
Suppliers13 total
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Related reactions
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Compound notes
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