General Information of the Compound
| Compound ID |
CP0127632
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| Compound Name |
ESTRONE
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| Synonyms |
[3H]-estrone hydrogen sulfate
[3H]-estrone-3-sulphate
[3H]estrone-3-sulfate
[3H]estrone-3-sulphate
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| Structure |
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| Formula |
C18H22O5S
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| Molecular Weight |
350.436
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
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| InChI |
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
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| InChIKey |
JKKFKPJIXZFSSB-CBZIJGRNSA-N
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| CAS |
481-97-0
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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: PT05092, Organic anion transporter 3
Protein ID: PT02209, Organic anion transporter 3
Protein ID: PT06135, Solute carrier organic anion transporter family member 1A1
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT06835, Solute carrier organic anion transporter family member 1C1
Protein ID: PT04616, Solute carrier organic anion transporter family member 2B1
Protein ID: PT01689, Steryl-sulfatase
Clinical Information about the Compound
Drug 1 ( [3H]estrone-3-sulphate )
| Drug Name | [3H]estrone-3-sulphate | ||
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