Rolloamide B
AlkaPlorer ID: AK324875
Synonym: None
IUPAC Name: (3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis[(2R)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Structure
SMILES: CC[C@@H](C)[C@@H]1N=C(O)[C@H](CO)N=C(O)[C@H]([C@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27+,28+,29+,30+,31+,32+,33+/m1/s1
InChIKey: ZJAXEZILCFJWHJ-BMLSKEERSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prosuberites laughlini | Prosuberites | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 767.9689999999999
TPSA？: 223.8
MolLogP？: 4.980800000000005
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepatitis B virus | Hepatitis B virus | Activity | nan | None | 10.1021/np9004135 |
| Homo sapiens | IGROV-1 | Activity | 100.0 | % | 10.1021/np9004135 |
| Homo sapiens | LOX IMVI | Activity | 88.0 | % | 10.1021/np9004135 |
| Homo sapiens | NCI-H522 | Activity | 95.1 | % | 10.1021/np9004135 |
| Homo sapiens | UO-31 | Activity | 83.4 | % | 10.1021/np9004135 |
| Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | Activity | nan | None | 10.1021/np9004135 |
| Human alphaherpesvirus 2 | Human alphaherpesvirus 2 | Activity | nan | None | 10.1021/np9004135 |
| Influenza A virus | Influenza A virus | Activity | nan | None | 10.1021/np9004135 |
| Influenza B virus | Influenza B virus | Activity | nan | None | 10.1021/np9004135 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Activity | nan | None | 10.1021/np9004135 |
| Plasmodium falciparum | Plasmodium falciparum | Activity | nan | None | 10.1021/np9004135 |
| Respiratory syncytial virus | Respiratory syncytial virus | Activity | nan | None | 10.1021/np9004135 |
| Rift Valley fever virus | Rift Valley fever virus | Activity | nan | None | 10.1021/np9004135 |
| West Nile virus | West Nile virus | Activity | nan | None | 10.1021/np9004135 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np9004135 |