(2S)-2-{1-[(2S)-1-[(2S)-2-[(2S,4S)-4-{[(3S,4S,5S)-3-hydroxy-4-[(2S,3R)-3-hydroxy-2-[(2R)-4-methyl-2-(methylamino)pentanamido]butanamido]-5-methylheptanoyl]oxy}-2,5-dimethyl-3-oxohexanamido]-4-methylpentanoyl]pyrrolidin-2-yl]-N-methylformamido}-3-(4-methox
AlkaPlorer ID: AK114832
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,4S)-4-[(3S,4S,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](CC(C)C)NC)[C@@H](C)O)[C@@H](O)CC(=O)O[C@H](C(=O)[C@H](C)C(O)=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)O)C(C)C
InChI: InChI=1S/C49H80N6O13/c1-14-29(8)40(52-46(62)41(31(10)56)53-45(61)34(50-11)22-26(2)3)38(57)25-39(58)68-43(28(6)7)42(59)30(9)44(60)51-35(23-27(4)5)47(63)55-21-15-16-36(55)48(64)54(12)37(49(65)66)24-32-17-19-33(67-13)20-18-32/h17-20,26-31,34-38,40-41,43,50,56-57H,14-16,21-25H2,1-13H3,(H,51,60)(H,52,62)(H,53,61)(H,65,66)/t29-,30-,31+,34+,35-,36-,37-,38-,40-,41-,43-/m0/s1
InChIKey: KZACQVWCRKCHOG-NXRMUDDNSA-N
Reference
Seven new didemnins from the marine tunicate Trididemnum solidum
PubChem CID: 162961244
LOTUS: LTS0179030
SuperNatural Ⅲ: SN0199213-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum solidum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 961.2079999999996
TPSA？: 280.78000000000003
MolLogP？: 4.74670000000001
Number of H-Donors: 7
Number of H-Acceptors: 13
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|