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Reissantin B

AlkaPlorer ID: AK024141

Synonym: None

IUPAC Name: [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-diacetyloxy-4,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate

Structure

SMILES: CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)C[C@]3(C)O

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InChI: InChI=1S/C40H43NO13/c1-22(42)49-30-29-32(52-36(47)26-18-19-28(44)41(7)21-26)40(54-37(29,3)4)38(5,48)20-27(51-34(45)24-14-10-8-11-15-24)31(50-23(2)43)39(40,6)33(30)53-35(46)25-16-12-9-13-17-25/h8-19,21,27,29-33,48H,20H2,1-7H3/t27-,29+,30-,31-,32+,33-,38-,39-,40-/m0/s1

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InChIKey: BCEBTLZBEYCGQV-YXUZDENTSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Reissantia buchananii Reissantia Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 745.7780000000002

TPSA？: 182.96

MolLogP？: 3.563700000000001

Number of H-Donors: 1

Number of H-Acceptors: 14

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 1A9 ED50 13.7 ug ml-1 10.1021/np030241v
Homo sapiens 1A9 ED50 17.1 ug ml-1 10.1021/np030241v
Homo sapiens 1A9/ptx-10 ED50 15.3 ug ml-1 10.1021/np030241v
Homo sapiens 1A9/ptx-10 ED50 20.0 ug ml-1 10.1021/np030241v
Homo sapiens A549 ED50 15.3 ug ml-1 10.1021/np030241v
Homo sapiens HCT-8 ED50 20.0 ug ml-1 10.1021/np030241v
Homo sapiens KB ED50 11.7 ug ml-1 10.1021/np030241v
Homo sapiens MCF7 ED50 20.0 ug ml-1 10.1021/np030241v
Homo sapiens PC-3 ED50 20.0 ug ml-1 10.1021/np030241v
None NON-PROTEIN TARGET ED50 17.1 ug ml-1 10.1021/np030241v
None NON-PROTEIN TARGET ED50 20.0 ug ml-1 10.1021/np030241v

Metabolism Information