Glycoside
GD125518
Name:
Cleomycin B2Formula:
C56H84O21N20S2Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)C2(O)CC2)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NAglycone:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)C2(O)CC2)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NSugarmoiety:
N=C(O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 41 | RingCount: | 7 |
| HBD: | 29 | FractionCSP3: | 0.61 |
| AlogP: | -2.55 | Num_rotatable_bonds: | 36 |
| MolWt: | 1437.54 | Num_heavy_atoms: | 99 |
| TPSA: | 710.12 | NumAromaticRings: | 4 |
Unique Aglycone
AD50763
Formula: C43H63O10N19S2
Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)C2(O)CC2)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=N| HBA: | 29 | RingCount: | 5 |
| HBD: | 22 | FractionCSP3: | 0.51 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 29 |
| MolWt: | 1070.23 | Num_heavy_atoms: | 74 |
| TPSA: | 518.74 | NumAromaticRings: | 4 |
