General Information of the Compound
| Compound ID |
CP0458192
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| Compound Name |
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(1H-indol-6-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C29H29N3O5
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| Molecular Weight |
499.567
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| Canonical SMILES |
OC1=C(C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)Nc1ccc2cc[nH]c2c1
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| InChI |
InChI=1S/C29H29N3O5/c33-21-6-4-17-11-22-29(36)13-19(27(35)31-18-5-3-16-7-9-30-20(16)12-18)24(34)26-28(29,23(17)25(21)37-26)8-10-32(22)14-15-1-2-15/h3-7,9,12,15,22,26,30,33-34,36H,1-2,8,10-11,13-14H2,(H,31,35)/t22-,26+,28+,29-/m1/s1
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| InChIKey |
FICQMXQHBBVQOO-KFDULEKRSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor