Molecule ID: 457964

IUPAC Name: (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol

Description: The molecule is a tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has a role as an antimicrobial agent, an antiviral drug, an antineoplastic agent, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a DNA synthesis inhibitor, an apoptosis inducer and a fungal metabolite.

SMILES: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO

SELFIES: [C][C@@][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][C@H1][C][C@@H1][C][C@@][Ring1][Branch1][Ring1][#Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][O]

InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 2.5