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name Structure Reference Source Properties Activities Metabolism

(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-

AlkaPlorer ID: AK254552

Synonym: None

IUPAC Name: (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide

Structure

SMILES: C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(O)=N[C@@H]1C(=O)O[C@H](C)[C@@H]1C

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InChI: InChI=1S/C66H105NO27/c1-26(12-11-13-27(2)55(82)67-39-28(3)29(4)85-56(39)83)32-16-18-64(10)37-15-14-36-62(7,8)38(17-19-65(36)25-66(37,65)21-20-63(32,64)9)91-60-54(51(81)52(34(23-69)89-60)92-58-49(79)44(74)40(70)30(5)86-58)94-61-53(93-59-50(80)45(75)41(71)31(6)87-59)47(77)43(73)35(90-61)24-84-57-48(78)46(76)42(72)33(22-68)88-57/h11-13,26,28-54,57-61,68-81H,14-25H2,1-10H3,(H,67,82)/b12-11+,27-13+/t26-,28+,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,57-,58+,59+,60+,61+,63-,64+,65-,66+/m1/s1

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InChIKey: NJMKFBJXWPURTF-JPNQMDOFSA-N

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Reference

Saponins from Mussaenda pubescens

PubChem CID: 163019684

LOTUS: LTS0105496

SuperNatural Ⅲ: SN0247248-02

Source

Species Genus Family Order Class Phylum Kingdom Domain
Mussaenda pubescens Mussaenda Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1344.5460000000007

TPSA？: 434.4100000000001

MolLogP？: -0.9922999999999852

Number of H-Donors: 15

Number of H-Acceptors: 27

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information