Nagilactone C
Basic information
- CAS
24338-53-2- Standard SMILES
CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13- InChIKey
DGNOPGIIPQKNHD-RSKPZANQSA-N- Molecular formula
- C19H22O7
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.13655304
Overview
(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione has been reported in Ileostylus micranthus, Nageia nagi, and other organisms with data available.
Names & identifiers
- Preferred name
- Nagilactone C
- IUPAC
- (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
- English name
- nagilactone C
- Molecular formula
- C19H22O7
- Molecular weight
- 362.38
Names & synonyms
Nagilactone C24338-53-2DTXSID401019971NSC-11788438MVA8L9PTNSC-211500(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dioneRefChem:164427DTXCID301477831NagilactoneCNSC211500
Show more names
(1α,2α,7β)-7-O,8-Seco-8,14-didehydro-15,16-dideoxypodolactone B3H,8H-Furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, 1a,2,2a,4a,4b,5,9b,9c-octahydro-2,5-dihydroxy-2a,9b-dimethyl-6-(1-methylethyl)-, (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-
NSC 117884NSC 211500CHEMBL487996SCHEMBL29709870HY-N3215NSC117884dihydroxy-isopropyl-dimethyl-[?]dioneAKOS040762092
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 811
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 290 ℃ · 290℃
- Boiling point
- 667.3 · 667.3±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 12.31 · 12.31±0.70(Predicted)
- FDA UNII
- 38 MVA8L9PT · 38MVA8L9PT
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311-H319-H360-H370-H372-H317-H340-H350-H402
- Precautionary statements
- 501 · P501-P273-P272-P260-P270-P202-P201-P264-P280-P337+P313-P305+P351+P338-P308+P311-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P405
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Hazard statements
- H301+H311-H319-H360-H370-H372-H317-H340-H350-H402
- Precautionary statements
- P501-P273-P272-P260-P270-P202-P201-P264-P280-P337+P313-P305+P351+P338-P308+P311-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P405
Chemistry & industry
Applications
UsesNagilactone C is a diterpene dilactone compound isolated from Podocarpus neriifolius. Nagilactone C has potent antiproliferative activity against human fibrosarcoma and murine colon carcinoma tumor cell lines[1].
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Compound notes
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