Basic information
- CAS
55954-61-5- Standard SMILES
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(CO)c8c1c2c(c34)c(c65)c78- InChIKey
YXBUQQDFTYOHQI-UHFFFAOYSA-N- Molecular formula
- C30H16O9
- Average molar mass
- 520.4 g/mol
- Monoisotopic mass
- 520.07943208
Overview
Pseudohypericin is an ortho- and peri-fused polycyclic arene.
Names & identifiers
- Preferred name
- Pseudohypericin
- IUPAC
- 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
- English name
- Pseudohypericin
- Molecular formula
- C30H16O9
- Molecular weight
- 520.44
Names & synonyms
pseudohypericin55954-61-5C30H16O9MQ0U4663ZO9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dionePhenanthro(1,10,9,8-opgra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomerMFCD00133794UNII-MQ0U4663ZOPsuedohypericinpseudohypericineHSDB 8107BIDD:PXR0086
Show more names
Pseudohypericin-RMPseudohypericin USP/EP/BPPseudohypericin (Standard)PSEUDOPELLETIERINE HYDROCHLORIDE(RG)1,3,4,6,8,13-Hexahydroxy-10-hydroxymethyl-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione1,3,4,6,8,13-Hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dionePhenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomer
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 1089.1 · 1089.1±65.0 °C(Predicted)
- Density
- 1.994 · 1.994±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- powder
- pka
- 7.16 · 7.16±0.20(Predicted)
- color
- brown
- Henry's Law Constant
- 5.5 · 5.5×1023 mol/(m3Pa) at 25℃, HSDB (2015)
- InChIKey
- YXBUQQDFTYOHQI-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c56)c78
- CAS DataBase Reference
- 55954 · 55954-61-5(CAS DataBase Reference)
- FDA UNII
- 0 U4663ZO · MQ0U4663ZO
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
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
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
- Hazardous Substances Data
- 55954-61-5(Hazardous Substances Data)
Chemistry & industry
Applications
UsesPseudohypericin is a specific inhibitor of protein kinase C and D-β-Hydroxylase. Also, it is used in determination of potential drug candidate molecules of Hypericum perforatum for COVID-19 treatment.
Suppliers96 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
南京普怡生物科技有限公司13814510036 · [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]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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