UCSF
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Analogs

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Popular Name: 2-[[(2S,3R,4aR,5R,7R,8S,8aS)-8-(2-hydroxyethoxy)-5-(isobutoxymethyl)-2,3-dimethoxy-3,4a,5,7,8,8a-hex 2-[[(2S,3R,4aR,5R,7R,8S,8aS)-8-(…

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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) -0.58 2.54 -50.88 1 11 -1 134 423.435 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,3R,4aR,5S,7R,8S,8aS)-8-(2-hydroxyethoxy)-5-(isobutoxymethyl)-2,3-dimethoxy-3,4a,5,7,8,8a-hex 2-[[(2S,3R,4aR,5S,7R,8S,8aS)-8-(…

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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) -0.58 2.31 -50.17 1 11 -1 134 423.435 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,3R,4aS,5R,7R,8S,8aS)-8-(2-hydroxyethoxy)-5-(isobutoxymethyl)-2,3-dimethoxy-3,4a,5,7,8,8a-hex 2-[[(2S,3R,4aS,5R,7R,8S,8aS)-8-(…

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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) -0.58 3.17 -52.11 1 11 -1 134 423.435 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,3R,4aS,5S,7R,8S,8aS)-8-(2-hydroxyethoxy)-5-(isobutoxymethyl)-2,3-dimethoxy-3,4a,5,7,8,8a-hex 2-[[(2S,3R,4aS,5S,7R,8S,8aS)-8-(…

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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) -0.58 2.65 -58.67 1 11 -1 134 423.435 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4aS,5S,8R,8aR)-5-benzyloxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1 (2S,3S,4aS,5S,8R,8aR)-5-benzylox…

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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) 2.48 6.63 -11.08 0 7 0 79 363.41 5 ↓

Analogs

35858386
35858386

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4aS,5R,8S,8aR)-5-benzyloxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1 (2S,3S,4aS,5R,8S,8aR)-5-benzylox…

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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) 1.68 3.23 -9.79 1 7 0 76 354.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4aS,5R,8S,8aR)-5-benzyloxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][ [(2S,3S,4aS,5R,8S,8aR)-5-benzylo…

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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) 4.07 11.08 -10.96 0 11 0 128 503.504 9 ↓

Parameters Provided:

ring.id = 41117
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 = 41117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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