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Clinopodiside A

CAT: 0804-HY-N8496Size: 1 EachDry Ice: NoHazardous: No
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Description
Clinopodiside A, a triterpenoid saponin, is isolated from Clinopodium polycephalum which is a popular Chinese traditional medicinal herb[1][2].
CAS Number
142809-89-0
UNSPSC
12352005
Target
Fatty Acid Synthase (FASN)
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/clinopodiside-a.html
Solubility
10 mM in DMSO
Smiles
C[C@]1(COC2CCC3(C)C4C=CC5=C6CC(C)(C)CCC6(CO)C(O)CC5(C)C4(C)CCC3C2(CO)C)[C@](C)(O)[C@@](C)(O)[C@H](COC[C@@]7(C)[C@@](O)(C)[C@](O)(C)[C@@](O)(C)[C@@](C)(CO)O7)[C@@](C)(COC[C@@]8(C)[C@@](O)(C)[C@](O)(C)[C@@](O)(C)[C@@](C)(CO)O8)O1
Molecular Formula
C66H114O19
Molecular Weight
1211.60
References & Citations
[1]Xue SR, et, al. Triterpenoid saponins from Clinopodium polycephalum. Phytochemistry. 1992 Mar;31 (3) :1049-50.|[2]Liu Z, et, al. Triterpenoid saponins from Clinopodium chinensis. J Nat Prod. 1995 Feb;58 (2) :184-8.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Clinopodiside A

structure given in first source; isolated from Clinopodium polycephalum

CAS Number142809-89-0
PubChem CID197477
IUPAC Name2-[[4,5-dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC48H78O19
Molecular Weight959.1
XLogP-0.1
Topological Polar Surface Area318
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count11
Heavy Atom Count67
Formal Charge0
Complexity1830
SMILES
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)O)CO)C
InChI
InChI=1S/C48H78O19/c1-43(2)13-14-48(21-52)23(15-43)22-7-8-28-44(3)11-10-30(45(4,20-51)27(44)9-12-46(28,5)47(22,6)16-29(48)53)66-41-38(61)35(58)39(67-42-37(60)34(57)32(55)25(18-50)64-42)26(65-41)19-62-40-36(59)33(56)31(54)24(17-49)63-40/h7-8,24-42,49-61H,9-21H2,1-6H3
InChIKey
PCWTUTJLXXOQPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clinopodiside A
CAS: 142809-89-0
CID: 197477
Formula: C48H78O19
MW: 959.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight959.1
XLogP3-0.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count11
Exact Mass958.51373025
Monoisotopic Mass958.51373025
Topological Polar Surface Area318 Ų
Heavy Atom Count67
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count24
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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