Basic information
- CAS
80-78-4- Standard SMILES
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1- InChIKey
JVKYZPBMZPJNAJ-OQFNDJACSA-N- Molecular formula
- C27H43NO
- Average molar mass
- 397.6 g/mol
- Monoisotopic mass
- 397.334465
Overview
Solanidine is a 3beta-hydroxy-Delta(5)-steroid, a solanid-5-en-3-ol and a steroid alkaloid fundamental parent. It has a role as a toxin and a plant metabolite. It is a conjugate base of a solanidine(1+).
Names & identifiers
- Preferred name
- Solanidine
- IUPAC
- (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
- English name
- SOLANIDINE
- Molecular formula
- C27H43NO
- Molecular weight
- 397.64
Names & synonyms
Solanidine80-78-4SolatubineSolanidinSolatubinSolanid-5-en-3beta-ol3-beta-Solanid-5-en-3-olSolanid-5-en-3-beta-olSolanid-5-en-3-ol, (3beta)-W7801OHM8BDTXSID701018960NSC-76025
Show more names
Nsc 76025Ccris 6508Brn 0045370SOLANIDINE HCLEinecs 201-309-5Solanid-5-en-3-ol
(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol(3beta)-solanid-5-en-3-olCHEBI:28374(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-olRefChem:184205DTXCID801476971201-309-522R,25S-Solanidanine
Database identifiers
- CAS
80-78-4- PubChem CID
- 65727
- DTXSID
DTXSID701018960- ChEMBL
CHEMBL1980466- ChEBI
CHEBI:28374
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 715
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Solanidines and alkaloid derivatives [ST0115]
LogP5.372
Melting Point218.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 212 · 212-214°C
- alpha
- 21 · D21 -29° (c = 0.5 in chloroform)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- White to Off-White
- InChIKey
- JVKYZPBMZPJNAJ-OQFNDJACSA-N
- SMILES
- C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
- LogP
- 7.1 · 7.100 (est)
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 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationRegulation (EC) No 178/2002 (amended)
Hazard Classes and CategoriesAcute Tox. 4 (92.9%)
Safety data
- wgk
- 3
- rtecs
- WF0500000
- ridadr
- 1544
- risk_code
- 23/24/25-53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T+,Xn
- safety_code
- 2-13-45-36/37/39-22
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H361d-H413
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4Repr. 2
- Precautionary statements
- P202-P264-P270-P273-P301+P312-P308+P313
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesSoladine has been shown to display mutagenic properties in the liver, and is stored in the body for prolonged periods of time.
Suppliers65 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海纽雀客生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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