None
AlkaPlorer ID: AK322984
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)N=C(O)[C@H](CSSC[C@H](N)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H](C)C(O)=N[C@@H](CC4=CN=CN4)C(O)=N[C@@H](CC4=CC=C(O)C=C4)C(O)=NCC(O)=N[C@@H](CCCCN)C(O)=N2)N=C(O)[C@H](CSSC[C@@H](C(O)=N[C@@H](CC(C)C)C(=O)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C3O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H]([C@@H](C)CC)N=C1O
InChI: InChI=1S/C146H216N36O39S6/c1-17-73(10)114-138(212)155-62-110(188)159-92(52-80-32-23-22-24-33-80)127(201)171-101(133(207)168-98(146(220)221)51-72(8)9)67-225-226-68-102-134(208)173-100-65-223-222-64-86(148)121(195)175-116(75(12)19-3)139(213)157-78(15)120(194)161-94(55-83-60-151-70-156-83)129(203)163-91(53-81-40-42-84(184)43-41-81)122(196)153-61-109(187)158-88(36-27-28-46-147)124(198)169-99(131(205)164-96(57-112(190)191)123(197)154-63-111(189)174-115(74(11)18-2)141(215)178-117(76(13)20-4)140(214)166-95(56-108(150)186)130(204)160-89(125(199)170-102)44-45-107(149)185)66-224-227-69-103(135(209)179-119(79(16)183)145(219)182-49-31-39-106(182)144(218)181-48-30-38-105(181)137(211)176-118(77(14)21-5)142(216)177-114)172-126(200)90(50-71(6)7)162-128(202)93(54-82-59-152-87-35-26-25-34-85(82)87)165-136(210)104-37-29-47-180(104)143(217)97(58-113(192)193)167-132(100)206/h22-26,32-35,40-43,59-60,70-79,86,88-106,114-119,152,183-184H,17-21,27-31,36-39,44-58,61-69,147-148H2,1-16H3,(H2,149,185)(H2,150,186)(H,151,156)(H,153,196)(H,154,197)(H,155,212)(H,157,213)(H,158,187)(H,159,188)(H,160,204)(H,161,194)(H,162,202)(H,163,203)(H,164,205)(H,165,210)(H,166,214)(H,167,206)(H,168,207)(H,169,198)(H,170,199)(H,171,201)(H,172,200)(H,173,208)(H,174,189)(H,175,195)(H,176,211)(H,177,216)(H,178,215)(H,179,209)(H,190,191)(H,192,193)(H,220,221)/t73-,74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-,119-/m0/s1
InChIKey: PUOTVWLCQQUNQU-YFULTPRLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Allamanda cathartica | Allamanda | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3291.94899999999
TPSA？: 1245.3000000000002
MolLogP？: 17.826539999999966
Number of H-Donors: 39
Number of H-Acceptors: 45
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | Activity | nan | None | 10.1021/np500866c |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np500866c |
| Homo sapiens | Salivary alpha-amylase | Inhibition | nan | % | 10.1021/np500866c |
| Sus scrofa | Pancreatic alpha-amylase | Inhibition | nan | % | 10.1021/np500866c |
| Tenebrio molitor | Alpha-amylase | IC50 | 2600.0 | nM | 10.1021/np500866c |
| Tenebrio molitor | Alpha-amylase | Inhibition | nan | % | 10.1021/np500866c |
| None | ADMET | Activity | nan | None | 10.1021/np500866c |
| None | ADMET | Stability | 90.0 | % | 10.1021/np500866c |
| None | ADMET | Stability | nan | % | 10.1021/np500866c |
| None | No relevant target | Stability | 90.0 | % | 10.1021/np500866c |
| None | No relevant target | Stability | nan | % | 10.1021/np500866c |
| None | Unchecked | Inhibition | nan | % | 10.1021/np500866c |