Didemnin C
AlkaPlorer ID: AK147936
Synonym: None
IUPAC Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-2-[[(2S)-2-hydroxypropanoyl]-methylamino]-4-methylpentanamide
Structure
SMILES: CC[C@H](C)[C@H]1N=C(O)[C@@H](N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
InChI: InChI=1S/C52H82N6O14/c1-15-30(8)42-40(60)26-41(61)72-45(29(6)7)44(62)31(9)46(63)53-36(23-27(2)3)50(67)58-22-16-17-37(58)51(68)57(13)39(25-34-18-20-35(70-14)21-19-34)52(69)71-33(11)43(48(65)54-42)55-47(64)38(24-28(4)5)56(12)49(66)32(10)59/h18-21,27-33,36-40,42-43,45,59-60H,15-17,22-26H2,1-14H3,(H,53,63)(H,54,65)(H,55,64)/t30-,31-,32-,33+,36-,37-,38+,39-,40-,42+,43-,45-/m0/s1
InChIKey: ZRSXZCRRAOVIJD-KNKJEZLASA-N
Reference
Didemnins and Tunichlorin: Novel Natural Products from the Marine Tunicate Trididemnum solidum
PubChem CID: 9963211
CAS: 77327-06-1
LOTUS: LTS0165951
NPASS: NPC475421
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum solidum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1015.2559999999996
TPSA？: 278.06
MolLogP？: 4.846400000000011
Number of H-Donors: 5
Number of H-Acceptors: 14
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | L1210 | IC50 | 0.011 | ug.mL-1 | 10.1021/np50070a001 |
| Mus musculus | L1210 | ID50 | 0.002 | ug ml-1 | 10.1021/np50055a001 |