Glycoside
...
GD126582

Name:
Nobotanin N

Formula:
C95H70O62

Smiles:
O=CC(O)C(O)C(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5c(C(=O)OC(C(O)COC(=O)c6cc(O)c(O)c(O)c6)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C=O)cc(O)c(O)c5O)c(O)c4O)C(=O)OCC3OC(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)C(O)COC(=O)c1cc(O)c(O)c(O)c1

Aglycone:
O=Cc1cc(O)c(O)c(O)c1.O=Cc1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5c(C(=O)OC(C(O)COC(=O)c6cc(O)c(O)c(O)c6)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C=O)cc(O)c(O)c5O)c(O)c4O)C(=O)OCC3OC(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O

Sugarmoiety:
O=CC(O)C(O)C(OO)C(O)COO

Other Identifiers

Properties
HBA: 62 RingCount: 15
HBD: 35 FractionCSP3: 0.17
AlogP: 1.56 Num_rotatable_bonds: 23
MolWt: 2203.54 Num_heavy_atoms: 157
TPSA: 1059.18 NumAromaticRings: 11

Unique Aglycone
AD02035
Formula: C7H6O4

Smiles:
O=Cc1cc(O)c(O)c(O)c1
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 0.62 Num_rotatable_bonds: 1
MolWt: 154.12 Num_heavy_atoms: 11
TPSA: 77.76 NumAromaticRings: 1
AD51232
Formula: C82H56O52

Smiles:
O=Cc1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5c(C(=O)OC(C(O)COC(=O)c6cc(O)c(O)c(O)c6)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C=O)cc(O)c(O)c5O)c(O)c4O)C(=O)OCC3OC(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O
HBA: 52 RingCount: 14
HBD: 29 FractionCSP3: 0.13
AlogP: 3.59 Num_rotatable_bonds: 15
MolWt: 1873.3 Num_heavy_atoms: 134
TPSA: 885.2 NumAromaticRings: 10

Sugarmoiety
SD06647

O=CC(O)C(O)C(OO)C(O)COO