Basic information
- CAS
35287-69-5- Standard SMILES
COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC(C)C2O- InChIKey
NFZJAYYORNVZNI-UHFFFAOYSA-N- Molecular formula
- C32H30O14
- Average molar mass
- 638.6 g/mol
- Monoisotopic mass
- 638.16355563
Overview
See also: Secalonic Acid D (annotation moved to).
Names & identifiers
- Preferred name
- Secalonsaure D
- IUPAC
- methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
- English name
- Secalonic acid D from penicillium*oxalicum
- Molecular formula
- C32H30O14
- Molecular weight
- 638.57
Names & synonyms
NSC159631SECALONSAURE DSECALONIC ACID D FROM PENICILLIUM*OXALICUM(3S,3'S,4S,4'R,4aR,4'aR)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl estermethyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate60687-07-2SADErgochrome AA (2,6-.alpha.,10-.beta.-5',6'-.alpha.,10'-.beta.NSC-159631NSC-268922(7,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, [3S-[3-.alpha.,4-.beta.,4a-.beta.,7(3'r,4'S,4'As)]](7,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, [3S-[3.alpha.,4.beta.,4a.beta.,7(3'r*,4's*,4'as*)]]-
Show more names
secalonicaciddlpha,4-beta,4a-beta,7(3’r,4’s,4’as)))ergochromeaa(2,2’)-5-beta,6-alpha,10-beta-5’,6’-alpha,10’-beta7’-bi-4ah-xanthene)-4a,4’a-dicarboxylicacid,2,2’,3,3’,4,4’,9,9’-octahydro-(1,1’,4,4’,8,8’-hexahydroxy-3,3’-dimethyl-9,9’-dioxo-,dimethylester,(3s-(3-a[7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, 4a,4'a-dimethyl ester, (3S,3'S,4R,4'R,4aR,4'aR)-
[7,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, [3S-[3.alpha.,4.beta.,4a.beta.,7(3'R*,4'S*,4'aS*)]]-[7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, [3S-[3.alpha.,4.beta.,4a.beta.,7(3'R*,4'S*,4'aS*)]]-SECALONSAURE ASECALONSAURE BCHEMBL30050SCHEMBL29395961DRYDKQOPVBDZMQ-UHFFFAOYSA-NKCA68707
Database identifiers
- CAS
35287-69-5、56283-72-8- PubChem CID
- 423972
- DTXSID
DTXSID001017604- ChEMBL
CHEMBL30050
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Melting point
- 257 °C · 257°C
- Boiling point
- 591.32 °C · 591.32°C (rough estimate)
- Density
- 1.3167 · 1.3167 (rough estimate)
- refractive index
- 1.613 · 1.6130 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 4.199 · 4.199±1.00(predicted)
- FDA UNII
- 8 L3M5ME · HZP8L3M5ME
- Hazard Codes
- T+
- Risk Statements
- 28 · 28
- Safety Statements
- 28 · 28-36/37-45
- RIDADR
- 2811 · UN 2811 6.1/PG 2
- RTECS
- 2460000 · EC2460000
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
- rtecs
- EC2460000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 28
- hazard_code
- T+
- safety_code
- 28-36/37-45
Chemistry & industry
Applications
UsesSecalonic acid D is a toxic compound against tumor cells. Secalonic acid D can be isolated from the metabolites of Aspergillus aculeatus. Secalonic acid D activates GSK3-β, and degrades β-catenin. Thus, Secalonic acid D down-regulates c-Myc expression, arrests cell cycle at G1 phase, induces cell apoptosis[1][2].
Suppliers5 total
桂林艾使普林生物科技有限公司15920419256 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
南通克鲁医药科技有限公司13809088763 · [email protected]
湖北博蓝化工有限公司13297969979 13297969979 · [email protected]
Additional notes
DefinitionChEBI: Secalonic acid D is a member of xanthenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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