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Scutehenanine A

AlkaPlorer ID: AK023749

Synonym: None

IUPAC Name: [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate

Structure

SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)C1=CC=CN=C1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1

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InChI: InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1

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InChIKey: RWNSVOOPOYYRLS-GLTZHHDWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Scutellaria barbata Scutellaria Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 453.53500000000025

TPSA？: 105.95

MolLogP？: 3.1408000000000014

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HT-29 IC50 5800.0 nM 10.1021/np900362z
Homo sapiens KB IC50 4500.0 nM 10.1021/np900362z
None NON-PROTEIN TARGET IC50 3100.0 nM 10.1021/np900362z

Metabolism Information