Psammosilenin B
AlkaPlorer ID: AK056864
Synonym: None
IUPAC Name: (3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-18-propan-2-yl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1
InChIKey: UYJODWDXFNUAQH-IKZMJAGBSA-N
Reference
Triterpenoid saponins from the roots of Psammosilene tunicoides
PubChem CID: 70698186
LOTUS: LTS0003559
NPASS: NPC317566
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Psammosilene tunicoides | Psammosilene | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 859.0379999999998
TPSA？: 256.39
MolLogP？: 5.132300000000004
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|