(3S,6S,9S,15S,21S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosane-2,5,8,14,17,20-hexone
AlkaPlorer ID: AK190034
Synonym: None
IUPAC Name: (3S,6S,9S,15S,21S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
Structure
SMILES: CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)42-17-7-11-30(42)34(47)39-26(19-23-8-4-3-5-9-23)32(45)40-28(20-24-12-14-25(43)15-13-24)36(49)41-16-6-10-29(41)33(46)37-21-31(44)38-27/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27-,28-,29-,30-/m0/s1
InChIKey: QAPRFGWSSPGDPK-IIZANFQQSA-N
Reference
Two New Cyclic Peptides from <i>Drymaria diandra</i>
PubChem CID: 101044251
LOTUS: LTS0011876
SuperNatural Ⅲ: SN0300197-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Drymaria cordata | Drymaria | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 674.799
TPSA？: 191.21
MolLogP？: 4.150900000000002
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | logPapp | -0.96 | None | 10.1016/j.ejmech.2015.04.049 |
| None | ADMET | Papp | 0.11 | 10'-6 cm/s | 10.1016/j.ejmech.2015.04.049 |
| None | No relevant target | logPapp | -1.89 | None | 10.1016/j.ejmech.2015.04.049 |
| None | No relevant target | Papp | 0.01 | 10'-6 cm/s | 10.1016/j.ejmech.2015.04.049 |