Rhizoxin

HCID 6437358CAS 90996-54-6
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Grundinformationen

Standard-SMILES
CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
InChIKey
OWPCHSCAPHNHAV-QIPOKPRISA-N
Summenformel
C35H47NO9
Durchschnittliche Molmasse
625,7 g/mol
Monoisotopische Masse
625,32508208

Namen und Bezeichner

Bevorzugter Name
Rhizoxin
IUPAC
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
Englischer Name
RHIZOXIN(S)
Summenformel
C35H47NO9
Molmasse
625.75

Namen und Synonyme

Rhizoxin90996-54-6Antibiotic WF-1360WF-1360C1V1Y784E4NSC-332598FR-900216CHEBI:72590DTXSID20897515(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dioneNSC332598(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0(3,5).0(11,13)]henicos-14-ene-6,19-dione
Weitere Namen anzeigen
E-87/101RHIZOXIN(S)rhizoxin from rhizopus sp.(2R,3S,5S,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-Rhizoxin
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-((2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.0(3,5).0(11,13))henicos-14-ene-6,19-dione(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-((2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)henicos-14-ene-6,19-dioneWF1360RefChem:179218DTXCID901326870NSC 332598BRN 5692896UNII-C1V1Y784E4

Datenbank-Bezeichner

CAS
90996-54-6
PubChem CID
6437358
DTXSID
DTXSID20897515
ChEMBL
CHEMBL379989
ChEBI
CHEBI:72590
UNII
C1V1Y784E4
Nikkaji
J261.799D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5,5
Polarare Oberfläche (TPSA)
133 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
10
Frei drehbare Bindungen
7
Schwere Atome
45

Experimentelle und physikochemische Eigenschaften

Solubility · 3 Einträge

H2O < 1 (mg/mL)

MeOH > 50 (mg/mL)

CHC13 > 50 (mg/mL)

Optical Rotation(c = 0.5, CH3OH) [a]23D 160 ± 4°
Stability/Shelf Life · 1 Eintrag

Bulk: HPLC analysis indicated that the bulk chemical is unstable under both light and dark conditions at room temperature and at 50 °C. Freezer storage is recommended. Solution: The compound is unstable in a solution of DMF/H (40/60,v/v) through 72 hours. The t was 5.2 hours.

Physikochemische Eigenschaften

Schmelzpunkt
131 · 131-135°
Siedepunkt
664.44 °C · 664.44°C (rough estimate)
Dichte
1.1777 · 1.1777 (rough estimate)
Brechungsindex
1.663 · 1.6630 (estimate)
storage temp.
-20 °C · -20°C
pka
13.79 · 13.79±0.70(Predicted)

Sicherheit und Regulatorisches

Sicherheitsdaten

Toxizität
LD50 intraperitoneal in mouse: 2500ug/kg

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 3 Einträge

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.

Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES.

Anbieter6 Anbieter

广州伟伯科技有限公司[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity.

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