(4S)-4,5-dihydro-4-hydroxygeldanamycin
AlkaPlorer ID: AK022022
Synonym: None
IUPAC Name: [(4E,6S,8S,9S,10E,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
Structure
SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C[C@H](O)/C=C(\C)C(=O)NC(=CC1=O)C2=O
InChI: InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10+,17-11+/t14-,15+,18-,22+,23+,24-,26+/m1/s1
InChIKey: HNYXYDNFRIJYMY-HBDFPOJRSA-N
Reference
Identification of 4,5-Dihydro-4-hydroxygeldanamycins As Shunt Products of Geldanamycin Biosynthesis
PubChem CID: 66553960
LOTUS: LTS0208097
{NPAtlas: NPA008464
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hygroscopicus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 578.6590000000003
TPSA？: 183.71
MolLogP？: 1.6032000000000008
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 10500.0 | nM | 10.1021/np3001738 |