Didemnin B; N2',O4''-Di-de-Me
AlkaPlorer ID: AK295577
Synonym: Didemnin N, [Tyr5]Didemnin B
IUPAC Name: N-[1-[[13-butan-2-yl-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
Structure
SMILES: CCC(C)C1N=C(O)C(N=C(O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)O)C(C)OC(=O)C(CC2=CC=C(O)C=C2)N=C(O)C2CCCN2C(=O)C(CC(C)C)N=C(O)C(C)C(=O)C(C(C)C)OC(=O)CC1O
InChI: InChI=1S/C55H85N7O15/c1-13-31(8)44-42(65)27-43(66)77-47(30(6)7)46(67)32(9)48(68)56-37(24-28(2)3)53(73)61-22-14-16-39(61)49(69)57-38(26-35-18-20-36(64)21-19-35)55(75)76-34(11)45(51(71)58-44)59-50(70)41(25-29(4)5)60(12)54(74)40-17-15-23-62(40)52(72)33(10)63/h18-21,28-34,37-42,44-45,47,63-65H,13-17,22-27H2,1-12H3,(H,56,68)(H,57,69)(H,58,71)(H,59,70)
InChIKey: GYNLTWNAFWQAEL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tistrella mobilis | Tistrella | Geminicoccaceae | Geminicoccales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
| Trididemnum cyanophorum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1084.319
TPSA？: 321.65000000000003
MolLogP？: 5.032500000000012
Number of H-Donors: 7
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|