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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323914

Synonym: None

IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxane-3,4,5-triol

Structure

SMILES: C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

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InChI: InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1

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InChIKey: XMLLJGHZPHTUKK-ZOODYHDESA-N

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Reference

PubChem CID: 44584213

NPASS: NPC485607

Source

Species Genus Family Order Class Phylum Kingdom Domain
Solanum umbelliferum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 575.7870000000003

TPSA？: 120.64

MolLogP？: 3.1111000000000013

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Saccharomyces cerevisiae Saccharomyces cerevisiae Activity None None 10.1021/np960125a

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014144 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 enzymemap_35148