General Information of the Compound
| Compound ID |
CP0965644
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| Compound Name |
Scyllatoxin
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| Formula |
C142H236N44O40S7
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| Molecular Weight |
3424.187
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
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| InChI |
InChI=1S/C142H236N44O40S7/c1-17-75(14)112-138(223)158-59-108(193)162-94(55-110(196)197)129(214)163-80(32-22-25-42-144)120(205)179-98-62-228-229-63-99-133(218)166-84(36-38-104(147)189)121(206)173-91(51-73(10)11)126(211)178-97(61-188)131(216)184-100(64-230-232-66-102(182-122(207)85(167-134(98)219)37-39-109(194)195)136(221)185-111(74(12)13)139(224)169-81(33-23-26-43-145)118(203)176-95(140(225)226)53-78-56-153-68-159-78)132(217)165-83(35-28-45-155-142(151)152)119(204)177-96(60-187)130(215)172-88(48-70(4)5)115(200)157-58-107(192)161-89(49-71(6)7)124(209)171-87(47-69(2)3)114(199)156-57-106(191)160-79(31-21-24-41-143)116(201)181-103(137(222)186-112)67-233-231-65-101(183-127(212)92(170-113(198)76(15)146)52-77-29-19-18-20-30-77)135(220)175-93(54-105(148)190)128(213)174-90(50-72(8)9)125(210)164-82(34-27-44-154-141(149)150)117(202)168-86(40-46-227-16)123(208)180-99/h18-20,29-30,56,68-76,79-103,111-112,187-188H,17,21-28,31-55,57-67,143-146H2,1-16H3,(H2,147,189)(H2,148,190)(H,153,159)(H,156,199)(H,157,200)(H,158,223)(H,160,191)(H,161,192)(H,162,193)(H,163,214)(H,164,210)(H,165,217)(H,166,218)(H,167,219)(H,168,202)(H,169,224)(H,170,198)(H,171,209)(H,172,215)(H,173,206)(H,174,213)(H,175,220)(H,176,203)(H,177,204)(H,178,211)(H,179,205)(H,180,208)(H,181,201)(H,182,207)(H,183,212)(H,184,216)(H,185,221)(H,186,222)(H,194,195)(H,196,197)(H,225,226)(H4,149,150,154)(H4,151,152,155)/t75-,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-/m0/s1
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| InChIKey |
FDOCFVSGUCYSNP-BFRWRHKQSA-N
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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: PT06093, Small conductance calcium-activated potassium channel protein 2
Protein ID: PT04088, Small conductance calcium-activated potassium channel protein 3