Triterpenoids

Escin Ib

七叶皂苷IB

PHY-NP-01190 · Natural product research catalog

Catalog number	PHY-NP-01190
CAS number	26339-90-2
Molecular formula	C₅₅H₈₆O₂₄
Molecular weight	1131.269 g/mol
Chemical class	Triterpenoids
Main reported source	Aesculus hippocastanum
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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Escin Ib is listed in the Triterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

IUPAC name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChIKey	AXNVHPCVMSNXNP-OXPBSUTMSA-N
Subclass / scaffold	Oleanane triterpenoids；皂苷/苷
PubChem CID	6476031

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	8
Aromatic rings	0
Fraction Csp³	0.873
Synthetic accessibility score	6.99
QED score	0.042
Lipinski rule violations	3
NPClassifier pathway	Terpenoids
NPClassifier superclass	Triterpenoids
NPClassifier class	Oleanane triterpenoids
Parent SMILES	C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
Parent formula	C₅₅H₈₆O₂₄
Parent molecular weight	1131.269
Specified stereocenters	27
Unspecified stereocenters	0

Main reported source	Aesculus hippocastanum
Reported source families	Sapindaceae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS / Wikidata species	Aesculus hippocastanum[8]; Aesculus chinensis[3]; Aesculus indica[1]; Aesculus turbinata[1]
All reported source families	Sapindaceae[4]
LOTUS species records	4
LOTUS reference records	13
COCONUT occurrence records	Aesculus chinensis; Aesculus chinensis var. wilsonii; Aesculus hippocastanum; Aesculus hippocastanum L.; Aesculus indica; Aesculus sp.; Aesculus turbinata; Aesculus turbinata BLUME
COCONUT organism records	8
COCONUT identifier	CNP0170319.2

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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