None
AlkaPlorer ID: AK322985
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCC(=N)O)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CC4=CC=C(O)C=C4)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](C)N=C(O)[C@@H](N)CSSC[C@H](N=C(O)[C@H](CSSC[C@H](C(O)=N[C@@H](C)C(=O)O)N=C1O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CO)N=C3O)C(O)=N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CC1=CN=CN1)C(O)=N2
InChI: InChI=1S/C138H204N36O43S6/c1-14-67(9)109-131(209)147-53-102(183)145-54-104(185)168-110(68(10)15-2)134(212)167-92(124(202)150-70(12)138(216)217)58-220-222-61-95-127(205)166-93-59-219-218-57-79(140)113(191)149-69(11)112(190)152-82(35-39-99(141)180)116(194)153-80(20-16-17-43-139)114(192)146-55-103(184)151-81(38-42-105(186)187)115(193)157-86(47-72-23-29-76(177)30-24-72)121(199)164-94(126(204)162-91(56-175)123(201)169-107(65(5)6)132(210)160-88(49-74-27-33-78(179)34-28-74)120(198)156-85(46-64(3)4)118(196)154-83(117(195)163-95)36-40-100(142)181)60-221-223-62-96(128(206)172-111(71(13)176)135(213)155-84(37-41-101(143)182)136(214)173-44-19-22-98(173)130(208)170-108(66(7)8)133(211)171-109)165-122(200)89(50-75-52-144-63-148-75)158-119(197)87(48-73-25-31-77(178)32-26-73)159-129(207)97-21-18-45-174(97)137(215)90(51-106(188)189)161-125(93)203/h23-34,52,63-71,79-98,107-111,175-179H,14-22,35-51,53-62,139-140H2,1-13H3,(H2,141,180)(H2,142,181)(H2,143,182)(H,144,148)(H,145,183)(H,146,192)(H,147,209)(H,149,191)(H,150,202)(H,151,184)(H,152,190)(H,153,194)(H,154,196)(H,155,213)(H,156,198)(H,157,193)(H,158,197)(H,159,207)(H,160,210)(H,161,203)(H,162,204)(H,163,195)(H,164,199)(H,165,200)(H,166,205)(H,167,212)(H,168,185)(H,169,201)(H,170,208)(H,171,211)(H,172,206)(H,186,187)(H,188,189)(H,216,217)/t67-,68-,69-,70-,71+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-,111-/m0/s1
InChIKey: MZSHQKQCQAHEKK-JGGRNGRYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Allamanda cathartica | Allamanda | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3247.7609999999904
TPSA?: 1346.5600000000002
MolLogP?: 14.326009999999949
Number of H-Donors: 44
Number of H-Acceptors: 49
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Salivary alpha-amylase | Inhibition | None | % | 10.1021/np500866c |
| Sus scrofa | Pancreatic alpha-amylase | Inhibition | None | % | 10.1021/np500866c |
| Tenebrio molitor | Alpha-amylase | Inhibition | None | % | 10.1021/np500866c |
| None | ADMET | Stability | None | % | 10.1021/np500866c |
| None | No relevant target | Stability | None | % | 10.1021/np500866c |
| None | Unchecked | Inhibition | None | % | 10.1021/np500866c |
