FD1   Click here for help

GtoPdb Ligand ID: 10214

Synonyms: 6-[N-(2-isothiocyanatoethyl) aminocarbonyl]forskolin [1]
Compound class: Synthetic organic
Comment: FD1 is a forskolin derivative [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 158.77
Molecular weight 524.26
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES S=C=NCCNCOC1C(OC(=O)C)C2(C)OC(C)(C=C)CC(=O)C2(C2(C1C(C)(C)CCC2O)C)O
Isomeric SMILES S=C=NCCNCO[C@@H]1[C@H](OC(=O)C)[C@@]2(C)O[C@@](C)(C=C)CC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CC[C@@H]2O)C)O
InChI InChI=1S/C26H40N2O7S/c1-8-23(5)13-18(31)26(32)24(6)17(30)9-10-22(3,4)20(24)19(33-14-27-11-12-28-15-36)21(34-16(2)29)25(26,7)35-23/h8,17,19-21,27,30,32H,1,9-14H2,2-7H3/t17-,19-,20-,21-,23-,24-,25+,26-/m0/s1
InChI Key RWDRIGNPXMZENV-CLFUUGQNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-6-{[(2-isothiocyanatoethyl)amino]methoxy}-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
Synonyms Click here for help
6-[N-(2-isothiocyanatoethyl) aminocarbonyl]forskolin [1]
Database Links Click here for help
GtoPdb PubChem SID 381744896
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