None
AlkaPlorer ID: AK323633
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](C)N=C(O)CN=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]4CSSC[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=C(O)[C@H](CSSC[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)=N4)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](C)C(O)=N2
InChI: InChI=1S/C136H217N47O47S6/c1-9-63(5)104-130(227)171-75(40-62(3)4)118(215)164-69(20-11-13-33-137)113(210)162-70(21-12-14-34-138)116(213)176-86-57-232-233-58-87-126(223)166-74(31-32-93(139)189)108(205)152-48-98(194)159-77(42-94(140)190)109(206)153-49-97(193)158-76(41-67-27-29-68(188)30-28-67)119(216)175-85-56-231-236-61-90(179-121(218)80(45-103(201)202)170-124(221)84(55-187)172-120(217)79(44-102(199)200)169-115(212)72(23-16-36-148-135(143)144)163-114(211)71(165-125(86)222)22-15-35-147-134(141)142)133(230)183-39-19-26-92(183)129(226)173-83(54-186)122(219)157-66(8)107(204)174-88(127(224)181-105(64(6)10-2)131(228)177-87)59-234-235-60-89(132(229)182-38-18-25-91(182)128(225)167-73(117(214)180-104)24-17-37-149-136(145)146)178-106(203)65(7)156-96(192)47-150-95(191)46-151-110(207)78(43-101(197)198)168-123(220)82(53-185)161-100(196)50-154-111(208)81(52-184)160-99(195)51-155-112(85)209/h27-30,62-66,69-92,104-105,184-188H,9-26,31-61,137-138H2,1-8H3,(H2,139,189)(H2,140,190)(H,150,191)(H,151,207)(H,152,205)(H,153,206)(H,154,208)(H,155,209)(H,156,192)(H,157,219)(H,158,193)(H,159,194)(H,160,195)(H,161,196)(H,162,210)(H,163,211)(H,164,215)(H,165,222)(H,166,223)(H,167,225)(H,168,220)(H,169,212)(H,170,221)(H,171,227)(H,172,217)(H,173,226)(H,174,204)(H,175,216)(H,176,213)(H,177,228)(H,178,203)(H,179,218)(H,180,214)(H,181,224)(H,197,198)(H,199,200)(H,201,202)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t63-,64-,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-,92-,104-,105-/m0/s1
InChIKey: NQIATUZZURIREB-LZGJJGJESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Momordica dioica | Momordica | Cucurbitaceae | Cucurbitales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3454.915999999993
TPSA?: 1622.4499999999994
MolLogP?: 6.166949999999998
Number of H-Donors: 55
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 |
