Basic information
- CAS
27013-91-8- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
KEOITPILCOILGM-LLJOFIFVSA-N- Molecular formula
- C41H66O12
- Average molar mass
- 751 g/mol
- Monoisotopic mass
- 750.45542754
Overview
Kalopanaxsaponin A is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a triterpenoid saponin and a disaccharide derivative. It is functionally related to a hederagenin.
Names & identifiers
- Preferred name
- Alpha-Hederin
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- English name
- ALPHA-HEDERIN
- Molecular formula
- C41H66O12
- Molecular weight
- 750.96
Names & synonyms
alpha-Hederin27013-91-8HelixinHederoside CTauroside EProsapogenin CP3bAkeboside StcKoronaroside APulsatilla saponin AGlycoside L-E1Nepalin 2Akebia saponin PD
Show more names
Hederoside BDipsacoside Anepalin2A-HEDERINα-hederintaurosideehederosidecTXB-Hederin
Kizuta saponin K6alpha-HederineRha-Ara-3beta-hederagenin4H15F0GLV2DTXSID80909168NSC-106553(4alpha)-3beta-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Database identifiers
- CAS
27013-91-8- PubChem CID
- 73296
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,440
Physicochemical properties
- Melting point
- 215 °C · 215°C (dec.)
- alpha
- 20 · D20 +14.5° (c = 0.92 in methanol)
- Boiling point
- 849.6 · 849.6±65.0 °C(Predicted)
- Density
- 1.32 · 1.32
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 10 mg/ml; Ethanol: 5 mg/ml
- pka
- 4.63 · 4.63±0.70(Predicted)
- form
- powder
- color
- White-beige
- Stability
- Hygroscopic
- InChIKey
- KBKXVOJBOOKRQW-OGHMGUQHSA-N
- LogP
- 8.37 · 8.370 (est)
- FDA UNII
- 4 H15F0GLV2 · 4H15F0GLV2
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- RK0177800
- ridadr
- 1544
- hs_code
- 29389090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-45-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usesα-Hederin is a saponin of dry extracts from the leaves of Hedera helix L.Inhibitor of β2-adrenergic receptor-GFP fusion proteins. Potential cause for asphyxiation.
Suppliers100 total
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]
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]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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