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-3-O-methyl-β-D-glucopyranosyl-(1→2)-β-D-xylopyranosyl-(1→3)-β-D-glucopyranoside]
AlkaPlorer ID: AK296208
Synonym: Novaeguinoside D
IUPAC Name: 2-[[6-[6-[4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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: COC1C(O)C(C)OC(OC2C(OC3C(O)C(CO)OC(OC4CC5C(=CCC6(C)C(C(C)C=CC(C)C(C)C(=O)NCCS(=O)(=O)O)CCC56)C5(C)CCC(OS(=O)(=O)O)CC45)C3O)OCC(O)C2O)C1O
InChI: InChI=1S/C48H79NO22S2/c1-22(24(3)43(57)49-16-17-72(58,59)60)8-9-23(2)28-10-11-29-27-19-33(31-18-26(71-73(61,62)63)12-14-48(31,6)30(27)13-15-47(28,29)5)67-45-39(56)41(37(54)34(20-50)68-45)69-46-42(36(53)32(51)21-65-46)70-44-38(55)40(64-7)35(52)25(4)66-44/h8-9,13,22-29,31-42,44-46,50-56H,10-12,14-21H2,1-7H3,(H,49,57)(H,58,59,60)(H,61,62,63)
InChIKey: VWDVLSKASOBZHR-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Culcita novaeguineae | Culcita | Oreasteridae | Valvatida | Asteroidea | Echinodermata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1086.2790000000002
TPSA？: 353.2900000000001
MolLogP？: -0.0138999999999865
Number of H-Donors: 10
Number of H-Acceptors: 20
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|