(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyl-16-{[(2E)-3-p
AlkaPlorer ID: AK384536
Synonym: None
IUPAC Name: 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
Structure
SMILES: COC1CC(OC2CCC3(C)C(CCC4C3CC(OC(=O)C=CC3=CC=CC=C3)C3(C)C(O)(C(C)OC(=O)C5=CC=CN=C5)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1
InChI: InChI=1S/C57H81NO17/c1-31-47(60)51(67-9)48(61)53(70-31)75-50-33(3)69-46(29-42(50)66-8)74-49-32(2)68-45(28-41(49)65-7)72-38-21-22-54(5)37(26-38)18-19-39-40(54)27-43(73-44(59)20-17-35-14-11-10-12-15-35)55(6)56(63,23-24-57(39,55)64)34(4)71-52(62)36-16-13-25-58-30-36/h10-17,20,25,30-34,37-43,45-51,53,60-61,63-64H,18-19,21-24,26-29H2,1-9H3
InChIKey: FZQUCMSSDACPQV-UHFFFAOYSA-N
Reference
Pregnane Glycosides from Marsdenia tomentosa.
PubChem CID: 162981426
CAS: 238398-64-6
LOTUS: LTS0168539
COCONUT: CNP0253588.2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Marsdenia tomentosa | Marsdenia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1052.265
TPSA？: 229.48
MolLogP？: 5.687700000000008
Number of H-Donors: 4
Number of H-Acceptors: 18
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|