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Wilforic acid A

CAT: 0804-HY-N13179Size: 1 EachDry Ice: NoHazardous: No
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Description
Wilforic acid A is a triterpene compound that can be isolated from the Tripterygium wilfordii. Wilforic acid A shows a hydroxyl absorption band at 3402 cm-1 and a carbonyl absorption band at 1702 cm-1[1].
CAS Number
193684-74-1
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/wilforic-acid-a.html
Smiles
C[C@@]12[C@]([C@@]3([H])[C@@](CC1)(CC[C@](C)(C3)C(O)=O)C)(CC[C@@]4([C@]2([H])CCC5=C(C)C(O)=C(O)C=C54)C)C
Molecular Formula
C29H42O4
Molecular Weight
454.64
References & Citations
[1]Li K, Duan H, Kawazoe K, et al. Terpenoids from Tripterygium wilfordii[J]. Phytochemistry, 1997, 45 (4) : 791-796.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

wilforic acid A

Wilforic acid is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a member of catechols and a hydroxy monocarboxylic acid.

CAS Number193684-74-1
PubChem CID101707492
IUPAC Name(2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picene-2-carboxylic acid
Molecular FormulaC29H42O4
Molecular Weight454.6
XLogP7.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity826
SMILES
CC1=C2CC[C@H]3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,21-22,30-31H,7-14,16H2,1-6H3,(H,32,33)/t21-,22+,25+,26+,27-,28+,29-/m0/s1
InChIKey
NBMIXMLIGPLJPK-KHYSSQCESA-N
Chemical Structure
2D Structure
2D structure of wilforic acid A
CAS: 193684-74-1
CID: 101707492
Formula: C29H42O4
MW: 454.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP37.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass454.30830982
Monoisotopic Mass454.30830982
Topological Polar Surface Area77.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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