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Onjisaponin B

CAT: 0926-FO73797-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
35906-36-6
MDL Number
MFCD28124358
Smiles
CC1C (C (C (C (O1) OC2C (C (OC (C2OC3C (C (C (C (O3) C) OC4C (C (C (CO4) OC5C (C (C (C (O5) CO) O) O) O) O) O) O) O) OC (=O) C67CCC (CC6C8=CCC9C (C8 (CC7) CO) (CCC1C9 (CC (C (C1 (C) C (=O) O) OC1C (C (C (C (O1) CO) O) O) O) O) C) C) (C) C) C) OC (=O) C=CC1=CC=C (C=C1) OC) O) O) O
Molecular Formula
C75H112O35
Molecular Weight
1,573.67 g/mol
Controlled
No

Chemical Information

Senegin III

Senegin III is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a triterpenoid saponin. It has a role as a hypoglycemic agent and a plant metabolite. It is functionally related to a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.

CAS Number35906-36-6
PubChem CID21669942
IUPAC Name(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC75H112O35
Molecular Weight1573.7
XLogP-1.8
Topological Polar Surface Area545
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count35
Rotatable Bond Count22
Heavy Atom Count110
Formal Charge0
Complexity3230
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O
InChI
InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1
InChIKey
QSTBHNPMHXYCII-KJCIHCEPSA-N
Chemical Structure
2D Structure
2D structure of Senegin III
CAS: 35906-36-6
CID: 21669942
Formula: C75H112O35
MW: 1573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1573.7
XLogP3-1.8
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count35
Rotatable Bond Count22
Exact Mass1572.6984152
Monoisotopic Mass1572.6984152
Topological Polar Surface Area545 Ų
Heavy Atom Count110
Formal Charge0
Complexity3230
Isotope Atom Count0
Defined Atom Stereocenter Count39
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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