Didemnin M
AlkaPlorer ID: AK295582
Synonym: Didemnin H
IUPAC Name: [1-[2-[[1-[[13-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]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate
Structure
SMILES: CCC(C)C1N=C(O)C(N=C(O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)OC(=O)C(CCC(=N)O)N=C(O)C2CCC(O)=N2)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)C(=O)C(C(C)C)OC(=O)CC1O
InChI: InChI=1S/C67H102N10O19/c1-15-37(8)54-50(78)33-53(81)96-57(36(6)7)56(82)38(9)58(83)71-45(30-34(2)3)63(88)77-29-17-19-47(77)65(90)75(13)49(32-41-20-22-42(93-14)23-21-41)67(92)94-39(10)55(61(86)72-54)73-60(85)48(31-35(4)5)74(12)64(89)46-18-16-28-76(46)62(87)40(11)95-66(91)44(24-26-51(68)79)70-59(84)43-25-27-52(80)69-43/h20-23,34-40,43-50,54-55,57,78H,15-19,24-33H2,1-14H3,(H2,68,79)(H,69,80)(H,70,84)(H,71,83)(H,72,86)(H,73,85)
InChIKey: VHSSLKMDPXVAFW-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tistrella mobilis | Tistrella | Geminicoccaceae | Geminicoccales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1351.6039999999994
TPSA？: 413.7000000000001
MolLogP？: 6.147770000000023
Number of H-Donors: 8
Number of H-Acceptors: 19
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|