7-epi-Taxol - 10mM in DMSO , CAS No.105454-04-4

CAS: 105454-04-4 Cat. No.: E420474 Molecular Weight: 853.91 EC Number: 630-563-3

GRADE & PURITY 10mM in DMSO

Synonyms

s9265 | A11863 | AS-56280 | MFCD07783713 | HY-N0227 | DTXSID201318105 | Epitaxol | A896003 | AKOS016007864 | PD043993 | 7-Epipaclitaxel | 7-epi-Paclitaxel | AC-30911 | Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(ben

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 36 months.

7-Epitaxol (7-Epipaclitaxel) is the major derivative of taxol found in cells. Taxol (paclitaxel) is a well-known natural-source cancer drug.

Specifications

Synonyms

s9265 | A11863 | AS-56280 | MFCD07783713 | HY-N0227 | DTXSID201318105 | Epitaxol | A896003 | AKOS016007864 | PD043993 | 7-Epipaclitaxel | 7-epi-Paclitaxel | AC-30911 | Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6, 12b-bis(acetyloxy)-12-(ben

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Metabolite of Paclitaxel. Principal degradant of Paclitaxel under physiological conditions. Antineoplastic agent.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
• IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• InChIKey: RCINICONZNJXQF-LYTKHFMESA-N
• INCHI: 1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
• Isomeric SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
• Molecular Weight: 853.91
• Reaxy-Rn: 14655130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14655130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Taxanes and derivatives
• Alternative Parents: N-benzylbenzamides Tetracarboxylic acids and derivatives Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - N-benzylbenzamide - Tetracarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Alpha-acyloxy ketone - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Cyclic alcohol - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Ketone - Secondary alcohol - Oxetane - Ether - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
• 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)

KB (17409 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): >168°C (dec.)
• Molecular Weight: 853.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 853.331 Da
• Monoisotopic Mass: 853.331 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1