Glycoside
...
GD147439

Name:
Nobotanin M

Formula:
C102H74O66

Smiles:
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C2OC(=O)c3cc(Oc4c(C(=O)OC5C(COC(=O)c6cc(O)c(O)c(O)c6)OC(OC(=O)c6cc(O)c(O)c(O)c6)C(O)C5O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)C(O)COC(=O)c1cc(O)c(O)c(O)c1

Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C2OC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)C(O)COC(=O)c1cc(O)c(O)c(O)c1

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 66 RingCount: 17
HBD: 37 FractionCSP3: 0.17
AlogP: 2.7 Num_rotatable_bonds: 21
MolWt: 2355.65 Num_heavy_atoms: 168
TPSA: 1118.1 NumAromaticRings: 12

Unique Aglycone
AD00121
Formula: C8H8O5

Smiles:
COC(=O)c1cc(O)c(O)c(O)c1
HBA: 5 RingCount: 1
HBD: 3 FractionCSP3: 0.12
AlogP: 0.59 Num_rotatable_bonds: 1
MolWt: 184.15 Num_heavy_atoms: 13
TPSA: 86.99 NumAromaticRings: 1
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
AD59042
Formula: C82H56O53

Smiles:
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C2OC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)C(O)COC(=O)c1cc(O)c(O)c(O)c1
HBA: 53 RingCount: 14
HBD: 30 FractionCSP3: 0.13
AlogP: 3.48 Num_rotatable_bonds: 15
MolWt: 1889.3 Num_heavy_atoms: 135
TPSA: 905.43 NumAromaticRings: 10

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O