Basic information
- CAS
466-07-9- Standard SMILES
COC1C(O)C(C)OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C1O- InChIKey
VPUNMTHWNSJUOG-VZCPFXLZSA-N- Molecular formula
- C30H46O8
- Average molar mass
- 534.7 g/mol
- Monoisotopic mass
- 534.31926842
Overview
3'-O-Methyl-evomonoside has been reported in Thevetia neriifolia, Thevetia peruviana, and Cerbera manghas with data available.
Names & identifiers
- Preferred name
- 3'-O-Methyl-evomonoside
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- NERIIFOLIN
- Molecular formula
- C30H46O8
- Molecular weight
- 534.68
Names & synonyms
3'-O-Methyl-evomonosideNSC12397617beta-Neriifolin3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneSCHEMBL22005898NSC692996NSC-692996NCI60_000562Card-20(22)-enolide, (3.beta.,5.beta.)-17β-NeriifolinNERIIFOLIN17α-Neriifolin
Show more names
xy)-14-hydroxy-NERIIFOLIN USP/EP/BPdigitoxigenin+thevetose14-Hydroxy-5β-card-20(22)-enolide 3-(6-deoxy-3-O-methyl-α-L-glucopyranoside)3β-[(6-Deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide3β-[(3-O-Methyl-6-deoxy-α-L-glucopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 968
Physicochemical properties
- Melting point
- 218 · 218-225°C
- alpha
- 23 · D23 -50.2° (CH3OH)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform(Slightly), DMSO(Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- Pale Yellow
- biological source
- plant
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- VPUNMTHWNSJUOG-BAOINKAISA-N
- SMILES
- O1CC(=CC1=O)[C@@H]2[C@@]3([C@@]([C@H]4[C@@H]([C@@]5([C@@H](C[C@H](CC5)O[C@@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)OC)O)C)CC4)C)CC3)(CC2)O)C
- FDA UNII
- 5 RD2ADS9WV · 5RD2ADS9WV
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
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
- rtecs
- FH4906100
- ridadr
- UN 2811 6.1/PG 1
- risk_code
- 26/27/28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 22-36/37/39-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H300-H330-H310
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 2 InhalationAcute Tox. 2 Oral
- Precautionary statements
- P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501
Chemistry & industry
Applications
Uses17β-neriifolin could be considered a candidate for the treatment of hepatocellular carcinoma. It can also work as an inhibitor of hERG channel trafficking.
Suppliers24 total
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Mensura Group Limited18780014153 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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