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Avicin D

CAT: 0013-GTR19279596-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279596-02Size:50 mg
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Description
Avicin D is a plant-derived triterpenoid compound. It induces autophagy (Autophagy) through AMPK activation and inhibits the activities of mTOR and S6 kinase. Avicin D selectively triggers apoptosis (Apoptosis) and downregulates the expression of p-STAT-3, bcl-2, and Survivin. It possesses selective glucocorticoid receptor (Glucocorticoid receptor) modulation properties and inhibits the activation of NF-κB. Additionally, Avicin D exhibits antitumor effects against cutaneous T-cell lymphoma.
CAS Number
197787-20-5
Smiles
C (O[C@H]1[C@H] (O[C@H]2[C@H] (O) [C@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) [C@@H] (O[C@@H]4O[C@@H] (CO) [C@H] (O) [C@H]4O) [C@H] (C) O2) [C@@H] (O) [C@H] (O) [C@@H] (CO) O1) (=O) [C@]56[C@] (C=7[C@@] (C) (C[C@H]5O) [C@@]8 (C) [C@] (CC7) ([C@]9 (C) [C@@] (CC8) (C (C) (C) [C@@H] (O[C@H]%10[C@H] (NC (C) =O) [C@@H] (O) [C@H] (O) [C@@H] (CO[C@H]%11[C@H] (O[C@H]%12[C@H] (O) [C@@H] (O) [C@H] (O) CO%12) [C@@H] (O) [C@@H] (O) [C@@H] (C) O%11) O%10) CC9) [H]) [H]) (CC (C) (C) [C@@H] (OC (/C (=C/CC[C@@] (O[C@H]%13[C@H] (O) [C@@H] (O) [C@H] (OC (/C (=C/CC[C@@] (C=C) (C) O) /CO) =O) [C@@H] (C) O%13) (C=C) C) /CO) =O) C6) [H]
Molecular Formula
C98H155NO46
Molecular Weight
2083.28
Notes
For research use only.

Chemical Information

Avicin D

avicin d has been reported in Archidendron ellipticum and Acacia victoriae with data available.

CAS Number197787-20-5
PubChem CID44566777
IUPAC Name[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC98H155NO46
Molecular Weight2083.3
XLogP-3.9
Topological Polar Surface Area732
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count46
Rotatable Bond Count38
Heavy Atom Count145
Formal Charge0
Complexity4490
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O)/CO)O)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
InChI
InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1
InChIKey
HKEDBKXRDHFCFB-LUAQNYIXSA-N
Chemical Structure
2D Structure
2D structure of Avicin D
CAS: 197787-20-5
CID: 44566777
Formula: C98H155NO46
MW: 2083.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2083.3
XLogP3-3.9
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count46
Rotatable Bond Count38
Exact Mass2082.9853813
Monoisotopic Mass2081.9820264
Topological Polar Surface Area732 Ų
Heavy Atom Count145
Formal Charge0
Complexity4490
Isotope Atom Count0
Defined Atom Stereocenter Count50
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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