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3(S)-Deoxypumiloside

AlkaPlorer ID: AK078809

Synonym: '', 'Deoxypumiloside', '3(R)-Deoxypumiloside', '(3R)-Deoxypumiloside'

IUPAC Name: (1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one

Structure

SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CC4=CC5=CC=CC=C5N=C4[C@@H]3C[C@H]21

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InChI: InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1

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InChIKey: BNDDTTIRGZIQSE-ZEZHKYRDSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Mostuea brunonis Mostuea Loganiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 496.5160000000003

TPSA？: 141.81

MolLogP？: 0.4969000000000001

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001918 C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21>>C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21 RXN-14031
AKRT001919 C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21>>CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 RXN-14036
AKRT001920 C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O RXN-14036