UCSF
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Analogs

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Popular Name: 2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylene-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methyl-be 2,4-dihydroxy-3-[(2S)-2-hydroxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.57 7 -8.71 3 4 0 78 374.521 7 ↓
Hi High (pH 8-9.5) 5.57 7.47 -42.28 2 4 -1 81 373.513 7 ↓

Analogs

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Popular Name: 2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylene-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methyl-be 2,4-dihydroxy-3-[(2R)-2-hydroxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.57 7.22 -8.52 3 4 0 78 374.521 7 ↓
Hi High (pH 8-9.5) 5.57 7.99 -43.68 2 4 -1 81 373.513 7 ↓

Analogs

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Popular Name: 3-[(2S)-5-cyclohexyl-2-hydroxy-3-methylene-pentyl]-2,4-dihydroxy-6-methyl-benzaldehyde 3-[(2S)-5-cyclohexyl-2-hydroxy-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 6.06 -9.07 3 4 0 78 332.44 7 ↓
Hi High (pH 8-9.5) 4.86 6.53 -41.96 2 4 -1 81 331.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-5-cyclohexyl-2-hydroxy-3-methylene-pentyl]-2,4-dihydroxy-6-methyl-benzaldehyde 3-[(2R)-5-cyclohexyl-2-hydroxy-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 6.29 -8.61 3 4 0 78 332.44 7 ↓
Hi High (pH 8-9.5) 4.86 7.06 -43.75 2 4 -1 81 331.432 7 ↓

Parameters Provided:

ring.id = 468969
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 468969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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