3,6-Dihydroxyergosta-9(11),22-dien-26-oic acid; (3β,5α,6α,22E,24R,25R)-form, Taurine amide, 3-sulfate, 6-O-(6-deoxy-4-sulfo-β-D-glucopyranoside)
AlkaPlorer ID: AK296209
Synonym: Novaeguinoside B
IUPAC Name: 2-[[6-[6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enoyl]amino]ethanesulfonic acid
Structure
SMILES: CC(C=CC(C)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)C(C)C(=O)NCCS(=O)(=O)O
InChI: InChI=1S/C36H59NO16S3/c1-19(21(3)33(40)37-15-16-54(41,42)43)7-8-20(2)25-9-10-26-24-18-29(51-34-31(39)30(38)32(22(4)50-34)53-56(47,48)49)28-17-23(52-55(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey: LGWZLDXZBMWETA-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Culcita novaeguineae | Culcita | Oreasteridae | Valvatida | Asteroidea | Echinodermata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 858.0599999999998
TPSA？: 269.59
MolLogP？: 2.8716000000000044
Number of H-Donors: 6
Number of H-Acceptors: 13
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|