None
AlkaPlorer ID: AK323635
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CSSC[C@H](N=C(O)[C@@H](N=C(O)[C@@H](CCCNC(=N)N)N=C(O)C3CCC(O)=N3)C(C)C)C(=O)N3CCC[C@H]3C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@H]3CSSC[C@H](N=C1O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(O)=N[C@@H](CC(=N)O)C(O)=NCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@H](C(O)=NCC(=N)O)CSSC[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C3O)C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N2
InChI: InChI=1S/C134H217N47O41S6/c1-9-65(7)103-127(219)169-78(47-63(3)4)116(208)163-69(21-11-13-39-135)108(200)160-70(22-12-14-40-136)111(203)172-85-58-224-225-59-86-122(214)165-75(33-36-92(137)184)105(197)153-53-98(190)159-80(49-93(138)185)106(198)154-54-97(189)158-79(48-67-29-31-68(183)32-30-67)117(209)171-84(107(199)152-52-94(139)186)57-223-227-61-88(175-119(211)82(51-101(195)196)168-120(212)83(56-182)170-118(210)81(50-100(193)194)167-110(202)72(24-16-42-149-132(142)143)161-109(201)71(164-121(85)213)23-15-41-148-131(140)141)129(221)180-45-19-27-90(180)124(216)155-55-96(188)157-77(35-38-99(191)192)113(205)173-87(123(215)179-104(66(8)10-2)128(220)174-86)60-226-228-62-89(130(222)181-46-20-28-91(181)125(217)166-74(115(207)178-103)26-18-44-151-134(146)147)176-126(218)102(64(5)6)177-114(206)73(25-17-43-150-133(144)145)162-112(204)76-34-37-95(187)156-76/h29-32,63-66,69-91,102-104,182-183H,9-28,33-62,135-136H2,1-8H3,(H2,137,184)(H2,138,185)(H2,139,186)(H,152,199)(H,153,197)(H,154,198)(H,155,216)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,200)(H,161,201)(H,162,204)(H,163,208)(H,164,213)(H,165,214)(H,166,217)(H,167,202)(H,168,212)(H,169,219)(H,170,210)(H,171,209)(H,172,203)(H,173,205)(H,174,220)(H,175,211)(H,176,218)(H,177,206)(H,178,207)(H,179,215)(H,191,192)(H,193,194)(H,195,196)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t65-,66-,69-,70-,71-,72-,73+,74-,75-,76?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,102-,103-,104-/m0/s1
InChIKey: KYCONMVVUFCQKT-IVOXPWQLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Momordica dioica | Momordica | Cucurbitaceae | Cucurbitales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3334.8999999999924
TPSA？: 1537.3799999999997
MolLogP？: 9.211890000000006
Number of H-Donors: 53
Number of H-Acceptors: 50
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 |