Roburic acid
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Roburic acid
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CAS No:
6812-81-3
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Formula:
C30H48O2
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Chemical Name:
Roburic acid
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Synonyms:
1-Chrysenepropanoic acid,1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-,(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-;1-Chrysenepropionic acid,1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10aα,12,12aβ-hexadecahydro-2α-isopropenyl-1α,4aα,4bβ,6aα,9β,10α-hexamethyl-;3,4-Secoursa-4(23),12-dien-3-oic acid;(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-Hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid;Roburic acid;1-Chrysenepropanoic acid,1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-,[1S-(1α,2β,4aβ,4bα,6aβ,9α,10β,10aβ,12aα)]-
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CAS No:
Description
Roburic acid, a tetracyclic triterpenoid found in Gentiana macrophylla, acts as an inhibitor of COX, with IC50s of 5 and 9 μM for COX-1 and COX-2, respectively[1].
Roburic acid is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an olefinic compound and a monocarboxylic acid.
Computed Properties
Molecular Weight:440.7
XLogP3:9.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:440.365430770
Monoisotopic Mass:440.365430770
Topological Polar Surface Area:37.3
Heavy Atom Count:32
Complexity:825
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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