General Information of the Compound
| Compound ID |
CP0081887
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| Compound Name |
4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
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| Synonyms |
Acocantherin
Acocantherine
Acolongifloroside K
Astrobain
G-Strophanthin
G-Strophanthin (JAN)
G-Strophicor
Gratibain
Gratus strophanthin
Kombetin
O 3125
OBN
Ouabagenin L-Rhamnoside
Ouabagenin L-rhamnoside
Ouabagenin-L-rhamnosid
Ouabagenin-L-rhamnosid [German]
Ouabain
Ouabain (anhydrous)
Ouabain anhydrous
Ouabain octahydrate
Ouabain, Octahydrate
Ouabaine
Oubain
Purostrophan
Quabain
Rectobaina
Solufantina
Strodival
Strophalen
Strophanthin G
Strophanthin-G
Strophoperm
Strophosan
Uabaina
Uabanin
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| Structure |
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| Formula |
C29H44O12
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| Molecular Weight |
584.659
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| Canonical SMILES |
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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| InChIKey |
LPMXVESGRSUGHW-HBYQJFLCSA-N
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| CAS |
630-60-4
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Protein ID: PT06135, Solute carrier organic anion transporter family member 1A1
Protein ID: PT06337, Solute carrier organic anion transporter family member 4C1
Clinical Information about the Compound
Drug 1 ( Acocantherin )
| Drug Name | Acocantherin | ||
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| Indication | |||
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