Basic information
- CAS
495-31-8- Standard SMILES
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1- InChIKey
HXCGUCZXPFBNRD-DNLMCPORSA-N- Molecular formula
- C20H24O9
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.14203234
Overview
Nodakenin is a furanocoumarin.
Names & identifiers
- Preferred name
- Nodakenin
- IUPAC
- (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
- English name
- Nodakenin
- Molecular formula
- C20H24O9
- Molecular weight
- 408.4
Names & synonyms
Nodakenin495-31-8(+)-MarmesininS2KTH28M3NNodakenetin, beta-D-glucopyranoside(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-oneDTXSID601318602(2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (2R)-(2R)-2-(1-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-ethyl)-2,3-dihydrofuro(3,2-g)chromen-7-one(2R)-2-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-oneRefChem:166317
Show more names
Nodakenin-RMAliNodakeninNodakenin USP/EP/BPNodakenin, 10 mM in DMSONodakenin, 98%, from Angelica decursiva (Miq.) Franch. & Sav.2-(7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-3-yl)-2-propanyl β-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 650
Physicochemical properties
- Melting point
- 216 ° · melting at 216°
- alpha
- 30 · D30 +56.6°
- Boiling point
- 657.1 · 657.1±55.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- Chloroform (Slightly, Sonicated), DMSO (Slightly)
- form
- Solid
- pka
- 12.9 · 12.90±0.70(Predicted)
- color
- Off-White to Pale Beige
- Major Application
- food and beverages
- InChIKey
- HXCGUCZXPFBNRD-VPVUCYOBNA-N
- SMILES
- C([C@@H]1OC2=CC3OC(=O)C=CC=3C=C2C1)(C)(C)O[C@H]1[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)O |&1:1,18,19,20,22,24,r|
- FDA UNII
- 2 KTH28M3N · S2KTH28M3N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29389090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesNodakenin is a compound used for inhibiting influenza virus including Nodakenin and/or Nodakenetin.
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
大连美仑生物技术有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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