Nordidemnin B
AlkaPlorer ID: AK018012
Synonym: None
IUPAC Name: (2S)-N-[1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
Structure
SMILES: COC1=CC=C(C[C@H]2C(=O)O[C@H](C)[C@H](N=C(O)C(CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)C(O)=N[C@H](C(C)C)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)[C@H](C)C(O)=N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2C)C=C1
InChI: InChI=1S/C56H87N7O15/c1-29(2)25-38-53(72)63-24-16-18-40(63)55(74)61(13)42(27-36-19-21-37(76-14)22-20-36)56(75)77-35(11)46(59-50(69)41(26-30(3)4)60(12)54(73)39-17-15-23-62(39)52(71)34(10)64)51(70)58-45(31(5)6)43(65)28-44(66)78-48(32(7)8)47(67)33(9)49(68)57-38/h19-22,29-35,38-43,45-46,48,64-65H,15-18,23-28H2,1-14H3,(H,57,68)(H,58,70)(H,59,69)/t33-,34-,35+,38-,39-,40-,41?,42-,43-,45+,46-,48-/m0/s1
InChIKey: CKVQLVKUIHIXIC-WSWSWPEESA-N
Reference
Bacterial Production of the Tunicate-Derived Antitumor Cyclic Depsipeptide Didemnin B
PubChem CID: 164049
CAS: 13756-48-4
LOTUS: LTS0199320
{NPAtlas: NPA024800
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tistrella mobilis | Tistrella | Geminicoccaceae | Geminicoccales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1098.3459999999998
TPSA？: 298.36999999999995
MolLogP？: 4.447300000000015
Number of H-Donors: 5
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|