Molassamide
AlkaPlorer ID: AK007492
Synonym: None
IUPAC Name: (2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
Structure
SMILES: C/C=C1\N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)CCC)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)N=C1O
InChI: InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
InChIKey: KXSGCAPYMUMVSH-VFYPFKDGSA-N
Reference
PubChem CID: 45379965
LOTUS: LTS0134870
SuperNatural Ⅲ: SN0198248-02
NPASS: NPC279871
{NPAtlas: NPA027361
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Dichothrix | Rivulariaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 963.099
TPSA？: 323.15000000000003
MolLogP？: 4.601700000000007
Number of H-Donors: 9
Number of H-Acceptors: 13
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | IC50 | 234.0 | nM | 10.1021/np900603f |
| Sus scrofa | Elastase 1 | IC50 | 32.0 | nM | 10.1021/np900603f |
| Sus scrofa | Trypsin | Inhibition | nan | % | 10.1021/np900603f |