Basic information
- CAS
34444-37-6- Standard SMILES
COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O- InChIKey
ZITBJWXLODLDRH-XOBRGWDASA-N- Molecular formula
- C20H22O7
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.13655304
Overview
Nortrachelogenin is a lignan.
Names & identifiers
- Preferred name
- Nortrachelogenin
- IUPAC
- (3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
- English name
- (-)-NORTRACHELOGENIN
- Molecular formula
- C20H22O7
- Molecular weight
- 374.38
Names & synonyms
Nortrachelogenin34444-37-6(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one8'-(R)-4,4',8-Trihydroxy-3,3'-dimethoxylignanolide(3S,4S)-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-oneDihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanoneRefChem:9279342(3H)-Furanone,dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-,(3R-cis)Pinopalustrin(-)-Wikstromol(-)-Nortrachelogenin(3s,4s)-3-hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3h)-one
Show more names
DibenzylbutyrolactoneNsc 271296rtrachelogeninNormetholite aglycone34444-37-6 (-)-NORTRACHELOGENINNortrachelogenin, 10 mM in DMSO
(-)-Wikstromol; NSC 271296NSC698802(+)-EpinortrachelogeninSCHEMBL874637CHEBI:7639orb1682000SCHEMBL30277025GLXC-17522
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 609.1 · 609.1±50.0 °C(Predicted)
- Density
- 1.37 · 1.370±0.06 g/cm3(Predicted)
- pka
- 10.02 · 10.02±0.20(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
- InChIKey
- ZITBJWXLODLDRH-XOBRGWDASA-N
- SMILES
- O1C[C@H](CC2=CC=C(O)C(OC)=C2)[C@@](O)(CC2=CC=C(O)C(OC)=C2)C1=O
- LogP
- 0.92 · 0.920 (est)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273
- Hazard Codes
- N
- Risk Statements
- 50 · 50
- Safety 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.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Hazard statements
- H400
- Precautionary statements
- P273
Chemistry & industry
Applications
UsesNortrachelogenin ((-)-Wikstromol) from Partrinia scabiosaefolia elicits an apoptotic response in Candida albicans[1].
Suppliers68 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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]
苏州申拓医药科技有限公司13911244683 18151949202 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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