Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01345
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| Drug Name |
Okadaic acid
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| Synonyms |
78111-17-8; CHEMBL280487; CHEBI:44658; C44H68O13; 9,10-Deepithio-9,10-didehydroacanthifolicin; Ocadaic Acid; OKA; (2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aS)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid; UNII-1W21G5Q4N2; CCRIS 3329; HSDB 7243; 1W21G5Q4N2; 1jk7
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| Drug Type |
Small molecular drug
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| Indication | Alzheimer disease [ICD11:8A20] | Preclinical | [1] | |||
| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C44H68O13
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| Canonical SMILES |
CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
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| InChI |
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
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| InChIKey |
QNDVLZJODHBUFM-WFXQOWMNSA-N
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| CAS Number |
CAS 78111-17-8
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| Pharmaceutical Properties | Molecular Weight | 805 | Topological Polar Surface Area | 183 | ||
| Heavy Atom Count | 57 | Rotatable Bond Count | 10 | |||
| Hydrogen Bond Donor Count | 5 | Hydrogen Bond Acceptor Count | 13 | |||
| XLogP |
3.4
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| PubChem CID | ||||||
| PubChem SID |
584236
,823554
,3153140
,7889572
,7980368
,10299908
,14840618
,16018839
,24897998
,24898069
,26697137
,36888909
,46393288
,47216553
,49857808
,50762076
,53789776
,57404748
,91701779
,104005410
,104234157
,104636588
,137024288
,137179375
,162187529
,162228448
,178102011
,186014503
,208011843
,226500271
,251911561
,252355519
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| ChEBI ID |
CHEBI:44658
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | Okadaic acid: more than a diarrheic toxin. Mar Drugs. 2013 Oct 31;11(11):4328-49. | |||||
| 2 | Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5388-95. | |||||
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