UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S,9R,11S)-1,7-dioxaspiro[5.5]undecane-9,11-diol (6S,9R,11S)-1,7-dioxaspiro[5.5]u…

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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) 0.08 -0.2 -5.19 2 4 0 59 188.223 0 ↓

Analogs

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Popular Name: [(2S,4R,6R,8R,10S)-10-hydroxy-2-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methyl-1,7-dioxaspiro[5.5]unde [(2S,4R,6R,8R,10S)-10-hydroxy-2-…

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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) -0.03 -0.42 -13.15 3 7 0 105 318.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S,6R,8R,10S)-10-hydroxy-2-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methyl-1,7-dioxaspiro[5.5]unde [(2S,4S,6R,8R,10S)-10-hydroxy-2-…

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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) -0.03 -0.07 -11.65 3 7 0 105 318.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R,6R,8R,10S)-10-hydroxy-2-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methyl-1,7-dioxaspiro[5.5]unde [(2R,4R,6R,8R,10S)-10-hydroxy-2-…

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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) -0.03 -0.48 -12.68 3 7 0 105 318.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S,6R,8R,10S)-10-hydroxy-2-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methyl-1,7-dioxaspiro[5.5]unde [(2R,4S,6R,8R,10S)-10-hydroxy-2-…

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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) -0.03 -0.59 -12.45 3 7 0 105 318.366 5 ↓

Analogs

42875200
42875200

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Popular Name: (2E)-5-[(3R,4S,6S,8R,9S)-3-butyl-8-(2-hydroxyethyl)-3-(4-hydroxy-4-oxo-butanoyl)oxy-9-methyl-5,7-dio (2E)-5-[(3R,4S,6S,8R,9S)-3-butyl…

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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) 3.66 11.51 -101.13 1 9 -2 145 494.581 13 ↓
Lo Low (pH 4.5-6) 3.66 9.47 -47.61 2 9 -1 142 495.589 13 ↓

Parameters Provided:

ring.id = 133980
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 = 133980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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