4-(((3S,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-8A-(5-(1-CARBOXY-2-PHENYLETHYLAMINO)-5-OXOPENTYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YLOXY)METHYL)BENZOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OBQZFTRIINNEEB-IFHYFVHASA-N
Smiles CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](OCc7ccc(cc7)C(=O)O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1
InChI
InChI=1S/C51H71NO6/c1-46(2)27-29-51(24-12-11-15-43(53)52-39(45(56)57)31-34-13-9-8-10-14-34)30-28-49(6)37(38(51)32-46)20-21-41-48(5)25-23-42(47(3,4)40(48)22-26-50(41,49)7)58-33-35-16-18-36(19-17-35)44(54)55/h8-10,13-14,16-20,38-42H,11-12,15,21-33H2,1-7H3,(H,52,53)(H,54,55)(H,56,57)/t38-,39?,40-,41+,42-,48-,49+,50+,51+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H71NO6
Molecular Weight 794.11
AlogP 10.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 112.93
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 150-150 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 150-150 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262828
PubChem 76323095
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