Nakijinol B
AlkaPlorer ID: AK092872
Synonym: None
IUPAC Name: 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(O)=CC4=C3OC=N4)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1
InChIKey: VRCMSDQYPBPHCD-YVUMSICPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 355.4780000000001
TPSA？: 66.49000000000001
MolLogP？: 5.580300000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO-K1 | GI50 | 11000.0 | nM | 10.1021/np100669p |
| Homo sapiens | HeLa | Activity | nan | None | 10.1021/acs.jnatprod.7b00435 |
| Homo sapiens | HepG2 | Activity | nan | None | 10.1021/acs.jnatprod.7b00435 |
| Homo sapiens | HL-60 | Activity | nan | None | 10.1021/acs.jnatprod.7b00435 |
| Homo sapiens | HT-29 | GI50 | 21000.0 | nM | 10.1021/np100669p |
| Homo sapiens | MCF7 | GI50 | 35000.0 | nM | 10.1021/np100669p |
| Homo sapiens | NCI-H460 | GI50 | 24000.0 | nM | 10.1021/np100669p |
| Homo sapiens | Protein-tyrosine phosphatase 1B | Inhibition | nan | % | 10.1021/acs.jnatprod.7b00435 |
| Homo sapiens | RPMI-8226 | Activity | nan | None | 10.1021/acs.jnatprod.7b00435 |
| Homo sapiens | SF-268 | GI50 | 24000.0 | nM | 10.1021/np100669p |