(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid
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![(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/d398719edb8642a7be353807bbfdc6c0.png "(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid")
(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid
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CAS No:
152509-92-7
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Formula:
C48H60O8
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Chemical Name:
(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid
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Synonyms:
Olean-12-en-28-oic acid,3,27-bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-,(3β)-;Olean-12-en-28-oic acid,3,27-bis[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-,[3β(E),27(E)]-;Olean-12-en-28-oic acid,3,27-bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-,(3β)-;(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid;Asprellic acid A
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CAS No:
Description
ChEBI: A pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines.
Asprellic acid A is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.
(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid Basic Attributes
765
764.99
(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid Use and Manufacturing
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]
Computed Properties
Molecular Weight:765.0
XLogP3:10.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:10
Exact Mass:764.42881887
Monoisotopic Mass:764.42881887
Topological Polar Surface Area:130
Heavy Atom Count:56
Complexity:1590
Defined Atom Stereocenter Count:8
Defined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(3β)-3,27-Bis[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid
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