1,9-dideoxyforskolin   

GtoPdb Ligand ID: 4100

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.83
Molecular weight 378.24
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CC1(C)CC(=O)C2C(O1)(C)C(OC(=O)C)C(C1C2(C)CCCC1(C)C)O
Isomeric SMILES C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O
InChI InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1
InChI Key ZKZMDXUDDJYAIB-SUCLLAFCSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
Database Links
CAS Registry No. 64657-18-7 (source: Scifinder)
ChEMBL Ligand CHEMBL519570
GtoPdb PubChem SID 178100923
PubChem CID 107948
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