None
AlkaPlorer ID: AK323631
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C(O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CC5=CC=C(O)C=C5)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(C)C)N=C1O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N4)N=C(O)[C@H](C(C)C)N=C3O)C(O)=NCC(O)=N[C@@H](CO)C(O)=NCC(O)=N[C@@H](CO)C(O)=N[C@H](CC(=O)O)C(O)=NCC(O)=NCC(O)=N[C@@H](C)C(O)=N2
InChI: InChI=1S/C134H212N48O47S6/c1-9-61(6)103-129(227)170-72(37-59(2)3)116(214)165-71(28-30-91(137)189)114(212)161-66(17-10-11-31-135)113(211)175-83-54-231-232-55-84-124(222)164-70(27-29-90(136)188)106(204)151-45-97(195)158-74(39-92(138)190)107(205)152-46-96(194)157-73(38-64-23-25-65(187)26-24-64)117(215)174-82-53-230-235-58-87(178-119(217)77(42-101(200)201)169-122(220)81(52-186)171-118(216)75(40-93(139)191)167-112(210)68(19-13-33-147-133(142)143)162-111(209)67(163-123(83)221)18-12-32-146-132(140)141)131(229)182-36-16-22-89(182)127(225)172-80(51-185)120(218)156-63(8)105(203)173-85(125(223)179-102(60(4)5)128(226)176-84)56-233-234-57-86(130(228)181-35-15-21-88(181)126(224)166-69(115(213)180-103)20-14-34-148-134(144)145)177-104(202)62(7)155-95(193)44-149-94(192)43-150-108(206)76(41-100(198)199)168-121(219)79(50-184)160-99(197)47-153-109(207)78(49-183)159-98(196)48-154-110(82)208/h23-26,59-63,66-89,102-103,183-187H,9-22,27-58,135H2,1-8H3,(H2,136,188)(H2,137,189)(H2,138,190)(H2,139,191)(H,149,192)(H,150,206)(H,151,204)(H,152,205)(H,153,207)(H,154,208)(H,155,193)(H,156,218)(H,157,194)(H,158,195)(H,159,196)(H,160,197)(H,161,212)(H,162,209)(H,163,221)(H,164,222)(H,165,214)(H,166,224)(H,167,210)(H,168,219)(H,169,220)(H,170,227)(H,171,216)(H,172,225)(H,173,203)(H,174,215)(H,175,211)(H,176,226)(H,177,202)(H,178,217)(H,179,223)(H,180,213)(H,198,199)(H,200,201)(H4,140,141,146)(H4,142,143,147)(H4,144,145,148)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103-/m0/s1
InChIKey: XAIMMUIOXXWHNI-RTODKMOZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Momordica dioica | Momordica | Cucurbitaceae | Cucurbitales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3439.8609999999903
TPSA?: 1647.2899999999993
MolLogP?: 6.413989999999996
Number of H-Donors: 57
Number of H-Acceptors: 55
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | Activity | None | None | 10.1021/acs.jnatprod.8b00716 |
| Homo sapiens | MCF7 | Activity | None | None | 10.1021/acs.jnatprod.8b00716 |
| Homo sapiens | PC-3 | Activity | None | None | 10.1021/acs.jnatprod.8b00716 |
| None | ADMET | Stability | None | % | 10.1021/acs.jnatprod.8b00716 |
| None | Unchecked | Activity | None | None | 10.1021/acs.jnatprod.8b00716 |
| None | Unchecked | Inhibition | None | % | 10.1021/acs.jnatprod.8b00716 |
