[Hysp2]Didemnin B
AlkaPlorer ID: AK295579
Synonym: None
IUPAC Name: N-[1-[[8,13-di(butan-2-yl)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-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)C1OC(=O)CC(O)C(C(C)CC)N=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(OC)C=C2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)N=C(O)C(C)C1=O
InChI: InChI=1S/C58H91N7O15/c1-15-33(7)47-45(67)30-46(68)80-50(34(8)16-2)49(69)35(9)51(70)59-40(27-31(3)4)55(74)65-26-18-20-42(65)57(76)63(13)44(29-38-21-23-39(78-14)24-22-38)58(77)79-37(11)48(53(72)60-47)61-52(71)43(28-32(5)6)62(12)56(75)41-19-17-25-64(41)54(73)36(10)66/h21-24,31-37,40-45,47-48,50,66-67H,15-20,25-30H2,1-14H3,(H,59,70)(H,60,72)(H,61,71)
InChIKey: XYMASGSLANUHKT-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum cyanophorum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1126.3999999999996
TPSA？: 298.37
MolLogP？: 5.227500000000014
Number of H-Donors: 5
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|