General Information of the Compound
| Compound ID |
CP0569295
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| Compound Name |
(6aR,9R,10aR)-9-(hydroxymethyl)-3-[1-(7-isothiocyanatoheptyl)cyclopentyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
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| Structure |
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| Formula |
C29H43NO3S
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| Molecular Weight |
485.734
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| Canonical SMILES |
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@H](CO)CC[C@@H]12)C1(CCCCCCCN=C=S)CCCC1
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| InChI |
InChI=1S/C29H43NO3S/c1-28(2)24-11-10-21(19-31)16-23(24)27-25(32)17-22(18-26(27)33-28)29(13-7-8-14-29)12-6-4-3-5-9-15-30-20-34/h17-18,21,23-24,31-32H,3-16,19H2,1-2H3/t21-,23-,24-/m1/s1
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| InChIKey |
WZISWEVVTOFFNK-GMKZXUHWSA-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: PT01298, Cannabinoid receptor 1
Protein ID: PT00834, Cannabinoid receptor 2