Glycoside
GD124915
Name:
2-({3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl}oxy)-3-hydroxybutanedioic acidFormula:
C33H42O21N6S2Smiles:
NC(CCC(O)=NC(CSc1cc(C=CC(=O)OC(C(=O)O)C(O)C(=O)O)c(SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)c(O)c1O)C(O)=NCC(=O)O)C(=O)OAglycone:
NC(CCC(O)=NC(CSc1cc(C=CC=O)c(SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)c(O)c1O)C(O)=NCC(=O)O)C(=O)OSugarmoiety:
O=C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 1 |
| HBD: | 17 | FractionCSP3: | 0.42 |
| AlogP: | -1.15 | Num_rotatable_bonds: | 28 |
| MolWt: | 922.85 | Num_heavy_atoms: | 62 |
| TPSA: | 493.19 | NumAromaticRings: | 1 |
Unique Aglycone
AD50499
Formula: C29H38O15N6S2
Smiles:
NC(CCC(O)=NC(CSc1cc(C=CC=O)c(SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)c(O)c1O)C(O)=NCC(=O)O)C(=O)O| HBA: | 21 | RingCount: | 1 |
| HBD: | 14 | FractionCSP3: | 0.41 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 24 |
| MolWt: | 774.78 | Num_heavy_atoms: | 52 |
| TPSA: | 389.13 | NumAromaticRings: | 1 |
