Glycoside
GD148263
Name:
2-[5-({[3-(2,3-dihydroxy-6-{[4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,15,17-tetraoxatetracyclo[17.3.1.0³,â¸.0¹¹,¹â¶]tricosa-1(23),3(8),4,6,19,21-hexaen-6-yl]oxy}benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acidFormula:
C61H48O40Smiles:
O=C1OC2OC(CO)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(Oc3ccc(O)c(O)c3C(=O)OC3C(OC(=O)c4cc(O)c(O)c(Oc5c(C(=O)O)cc(O)c(O)c5O)c4)OC(CO)C(O)C3OC(=O)c3cc(O)c(O)c(O)c3)c(O)c(O)c2Oc2cc1cc(O)c2OAglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1.O=C1OC2OC(CO)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(Oc3ccc(O)c(O)c3C(=O)O)c(O)c(O)c2Oc2cc1cc(O)c2OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 10 |
| HBD: | 22 | FractionCSP3: | 0.2 |
| AlogP: | 1.44 | Num_rotatable_bonds: | 15 |
| MolWt: | 1421.02 | Num_heavy_atoms: | 101 |
| TPSA: | 666.08 | NumAromaticRings: | 7 |
Unique Aglycone
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
AD47038
Formula: C14H10O10
Smiles:
O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1| HBA: | 10 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.0 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 4 |
| MolWt: | 338.22 | Num_heavy_atoms: | 24 |
| TPSA: | 184.98 | NumAromaticRings: | 2 |
AD59337
Formula: C34H26O22
Smiles:
O=C1OC2OC(CO)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(Oc3ccc(O)c(O)c3C(=O)O)c(O)c(O)c2Oc2cc1cc(O)c2O| HBA: | 22 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.18 |
| AlogP: | 1.32 | Num_rotatable_bonds: | 6 |
| MolWt: | 786.56 | Num_heavy_atoms: | 56 |
| TPSA: | 366.42 | NumAromaticRings: | 4 |
