None
AlkaPlorer ID: AK323632
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)CN=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](CCCNC(=N)N)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)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(=O)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/C135H217N49O45S6/c1-9-64(6)104-129(227)173-75(40-62(2)3)117(215)167-70(20-10-12-32-136)112(210)165-71(21-11-13-33-137)115(213)177-85-57-231-232-58-86-124(222)164-69(22-14-34-147-132(139)140)107(205)153-49-97(194)161-77(42-92(138)189)108(206)154-50-96(193)160-76(41-67-28-30-68(188)31-29-67)118(216)176-84-56-230-235-61-89(180-120(218)80(45-102(201)202)172-122(220)83(55-187)174-119(217)79(44-101(199)200)171-114(212)73(24-16-36-149-134(143)144)166-113(211)72(168-123(85)221)23-15-35-148-133(141)142)131(229)183-38-18-26-90(183)126(224)157-48-95(192)159-65(7)105(203)175-87(125(223)181-103(63(4)5)128(226)178-86)59-233-234-60-88(130(228)184-39-19-27-91(184)127(225)169-74(116(214)182-104)25-17-37-150-135(145)146)179-106(204)66(8)158-94(191)47-151-93(190)46-152-109(207)78(43-100(197)198)170-121(219)82(54-186)163-99(196)51-155-110(208)81(53-185)162-98(195)52-156-111(84)209/h28-31,62-66,69-91,103-104,185-188H,9-27,32-61,136-137H2,1-8H3,(H2,138,189)(H,151,190)(H,152,207)(H,153,205)(H,154,206)(H,155,208)(H,156,209)(H,157,224)(H,158,191)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,203)(H,176,216)(H,177,213)(H,178,226)(H,179,204)(H,180,218)(H,181,223)(H,182,214)(H,197,198)(H,199,200)(H,201,202)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,103-,104-/m0/s1
InChIKey: RGPDAWQRZBCLKQ-STLNYXTDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Momordica dioica | Momordica | Cucurbitaceae | Cucurbitales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3438.9209999999907
TPSA?: 1620.039999999999
MolLogP?: 5.363749999999986
Number of H-Donors: 55
Number of H-Acceptors: 54
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 |
