1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-[(1H-indol-3-yl)methyl]-6-methyl-9,12-bis(2-methylpropyl)-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one
AlkaPlorer ID: AK147595
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,18S,21S)-3-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-9,12-bis(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Structure
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N=C1O
InChI: InChI=1S/C39H58N8O8/c1-20(2)15-27-35(51)43-28(16-21(3)4)36(52)46-32(22(5)6)38(54)45-30(19-48)39(55)47-14-10-13-31(47)37(53)44-29(34(50)41-23(7)33(49)42-27)17-24-18-40-26-12-9-8-11-25(24)26/h8-9,11-12,18,20-23,27-32,40,48H,10,13-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey: WFQBWZPTVRKYLS-HVEPFCGMSA-N
Reference
Integerrimides A and B, Cyclic Heptapeptides from the Latex of <i>Jatropha integerrima</i>
PubChem CID: 16059804
LOTUS: LTS0203732
NPASS: NPC473640
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jatropha integerrima | Jatropha | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 766.9410000000001
TPSA？: 251.86999999999992
MolLogP？: 5.4260000000000055
Number of H-Donors: 8
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np0602012 |
| Homo sapiens | Capan-2 | Inhibition | 20.0 | % | 10.1021/np0602012 |
| Homo sapiens | IPC-298 | Activity | 40.0 | % | 10.1021/np0602012 |
| Homo sapiens | IPC-298 | Activity | nan | None | 10.1021/np0602012 |
| Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | Activity | nan | None | 10.1021/np0602012 |
| Plasmodium falciparum | Plasmodium falciparum | Activity | nan | None | 10.1021/np0602012 |
| None | ADMET | Activity | nan | None | 10.1021/np0602012 |
| None | Unchecked | Activity | nan | None | 10.1021/np0602012 |