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name Structure Reference Source Properties Activities Metabolism

RA XIV

AlkaPlorer ID: AK037731

Synonym: ''

IUPAC Name: (1S,4R,10S,13S,16S,19S)-13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-27-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone

Structure

SMILES: COC1=CC=C(C[C@H]2C(O)=N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H](C(O)=N[C@H](C)C(=O)N4C(=O)CC[C@H]4C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C48H58N6O15/c1-24-44(62)53(5)34-20-27-9-14-30(15-10-27)67-36-22-28(11-17-35(36)68-48-41(59)40(58)39(57)37(23-55)69-48)21-33(52(4)47(34)65)43(61)50-25(2)45(63)54-31(16-18-38(54)56)46(64)51(3)32(42(60)49-24)19-26-7-12-29(66-6)13-8-26/h7-15,17,22,24-25,31-34,37,39-41,48,55,57-59H,16,18-21,23H2,1-6H3,(H,49,60)(H,50,61)/t24-,25+,31-,32-,33-,34-,37+,39+,40-,41+,48+/m0/s1

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InChIKey: VBFILFUZIRPOGD-RWHZQPKSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rubia cordifolia Rubia Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 959.019

TPSA？: 281.33

MolLogP？: 0.7097000000000069

Number of H-Donors: 6

Number of H-Acceptors: 15

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information