(3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-3-isopropyl-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
AlkaPlorer ID: AK268654
Synonym: None
IUPAC Name: (3S,6S,12S,15S,18S,21S)-12-benzyl-6,15-bis[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-18-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@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C1O
InChI: InChI=1S/C37H57N7O8/c1-8-21(5)29-36(51)43-31(23(7)45)37(52)44-17-13-16-26(44)33(48)41-28(20(3)4)34(49)42-30(22(6)9-2)35(50)39-25(18-24-14-11-10-12-15-24)32(47)38-19-27(46)40-29/h10-12,14-15,20-23,25-26,28-31,45H,8-9,13,16-19H2,1-7H3,(H,38,47)(H,39,50)(H,40,46)(H,41,48)(H,42,49)(H,43,51)/t21-,22-,23+,25-,26-,28-,29-,30-,31-/m0/s1
InChIKey: QGGGNYCMKLVXKB-SMEFXSQESA-N
Reference
Cyclopeptides from the roots of Pseudostellaria heterophylla
PubChem CID: 163041584
LOTUS: LTS0104562
SuperNatural Ⅲ: SN0304577-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Stellaria palustris | Stellaria | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 727.904
TPSA？: 236.08
MolLogP？: 4.944700000000005
Number of H-Donors: 7
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|