RA XI
AlkaPlorer ID: AK017838
Synonym: ''
IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid
Structure
SMILES: COC1=CC=C(C[C@H]2C(O)=N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O)C[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)C=C1
InChI: InChI=1S/C42H50N6O11/c1-23-37(52)45-30(16-18-36(50)51)41(56)46(3)31(19-25-7-12-28(58-6)13-8-25)39(54)44-24(2)40(55)48(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)49)21-32(38(53)43-23)47(4)42(33)57/h7-15,17,22-24,30-33,49H,16,18-21H2,1-6H3,(H,43,53)(H,44,54)(H,45,52)(H,50,51)/t23-,24+,30+,31+,32+,33+/m1/s1
InChIKey: JYSZOVOBXGDGIQ-YQPHQQCRSA-N
Reference
New antitumor bicyclic hexapeptides, RA-XI, -XII, -XIII and -XIV from Rubia cordifolia.
PubChem CID: 14999349
LOTUS: LTS0246044
SuperNatural Ⅲ: SN0178955-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rubia cordifolia | Rubia | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 814.8929999999999
TPSA？: 234.69
MolLogP？: 3.908900000000002
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|