Qingyangshengenin B - ≥96% , CAS No.106758-54-7

CAS: 106758-54-7 Cat. No.: Q664550 Molecular Weight: 923.1 PubChem CID: 10079485

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• InChIKey: YLHXSKZGPASTOD-ZMZOTGGVSA-N
• INCHI: 1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O
• PubChem CID: 10079485
• Molecular Weight: 923.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal glycosides
• Alternative Parents: Oligosaccharides Steroid esters Pregnane steroids 20-oxosteroids 14-hydroxysteroids 17-hydroxysteroids Delta-5-steroids O-glycosyl compounds Oxanes Tertiary alcohols Alpha-hydroxy ketones Enoate esters Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Polyols Acetals Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal glycoside - Oligosaccharide - 20-oxosteroid - Steroid ester - Pregnane-skeleton - 17-hydroxysteroid - 14-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-5-steroid - O-glycosyl compound - Glycosyl compound - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Alpha-hydroxy ketone - Tertiary alcohol - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Ketone - Acetal - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HL-60 (67320 Activities)

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MCF7 (126967 Activities)

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SW480 (6023 Activities)

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A549 (127892 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 923.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 922.529 Da
• Monoisotopic Mass: 922.529 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1