None

AlkaPlorer ID: AK322809

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N=C(O)CN)CSSC[C@H](N=C(O)CN=C(O)CN=C(O)CN=C(O)[C@H](CSSC[C@H](C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(=O)O)N=C1O)N=C(O)[C@H](CO)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC(C)C)N=C(O)CN=C3O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N2

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InChI: InChI=1S/C134H208N42O43S6/c1-11-66(8)105-128(214)169-90(123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)62-225-221-58-86-109(195)147-47-96(186)145-46-95(185)146-48-97(187)155-88-60-223-222-59-87(154-94(184)44-136)120(206)158-76(33-35-102(192)193)108(194)148-49-98(188)152-73(27-17-18-36-135)111(197)159-77(32-34-93(137)183)114(200)166-85(110(196)149-50-99(189)153-78(41-63(2)3)115(201)160-79(42-69-23-13-12-14-24-69)116(202)156-74(28-19-37-142-133(138)139)112(198)162-83(55-179)119(205)167-86)57-220-224-61-89(168-113(199)75(157-121(88)207)29-20-38-143-134(140)141)122(208)161-80(43-70-45-144-72-26-16-15-25-71(70)72)130(216)175-39-22-31-92(175)125(211)173-106(67(9)181)129(215)172-104(65(6)7)127(213)174-107(68(10)182)131(217)176-40-21-30-91(176)124(210)150-51-100(190)170-103(64(4)5)126(212)151-52-101(191)171-105/h12-16,23-26,45,63-68,73-92,103-107,144,177-182H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,103-,104-,105-,106-,107-/m0/s1

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InChIKey: WTBWJVBEDNVXQA-CALWEROTSA-N

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Reference

PubChem CID: 46883521

NPASS: NPC479082

Source

Properties Information

Molecule Weight: 3287.790999999992

TPSA: 1450.0099999999998

MolLogP: 7.307010000000008

Number of H-Donors: 49

Number of H-Acceptors: 51

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Helicoverpa armigera Helicoverpa armigera Activity nan None 10.1021/np900174n
Homo sapiens MM96L Survival 57.0 % 10.1021/np900174n
Homo sapiens NFF Survival 89.0 % 10.1021/np900174n
None ADMET Activity nan None 10.1021/np900174n
None Unchecked Inhibition nan % 10.1021/np900174n

Metabolism Information