User Information

• Synonyms (0)
• Vendors (0)
• Annotations (3)
• Representations (1)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (9)

ZINC43693331

• 43693331

Physical Representations

Activity (Go SEA)

• 66074244
  

  Analogs

  42805593

  

  43693326

  

  Popular Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrah 3-[(3S,5S,8R,9S,10S,13R,14S,17R)…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL1651908

  • ChEMBL19

    • CHEMBL1651908

  • PubChem

    • 53320794

  Draw Identity 99% 90% 80% 70%

  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)	1.57	5.57	-15.88	3	9	0	124	550.689	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC66074244
• 66101546
  

  Analogs

  42805593

  

  43693326

  

  Popular Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14 3-[(3S,5R,8R,9S,10S,13R,14S,17R)…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL1651650

  • ChEMBL19

    • CHEMBL1651650

  • PubChem

    • 53317799
    • 10436171

  Draw Identity 99% 90% 80% 70%

  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)	2.47	6.15	-14.23	3	7	0	105	504.664	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC66101546
• 66103806
  

  Analogs

  42805593

  

  43693326

  

  Popular Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14 3-[(3S,5R,8R,9S,10S,13R,14S,17R)…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL1651653

  • ChEMBL19

    • CHEMBL1651653

  Draw Identity 99% 90% 80% 70%

  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)	2.47	5.75	-14.98	3	7	0	105	504.664	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC66103806
• 8214970
  

  Analogs

  42805593

  

  43285215

  

  43285218

  

  43285221

  

  43285224

  

  Popular Name: periplocymarin periplocymarin

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Collaborative Drug Discovery

    • 14237

  • PubChem

    • 10392350
    • 6708762
    • 45359914

  • SMDC MicroSource

    • 130146

  Draw Identity 99% 90% 80% 70%

  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)	2.14	-4.74	-20.07	3	8	0	114	534.69	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC08214970
• 8214971
  

  Analogs

  42805593

  

  43285215

  

  43285218

  

  43285221

  

  43285224

  

  Popular Name: periplocymarin periplocymarin

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Collaborative Drug Discovery

    • 14237

  • NPACT Database

    • NPACT00852

  • PubChem

    • 10392350
    • 6708762
    • 11800467

  And 1 More

  Draw Identity 99% 90% 80% 70%

  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)	2.14	-3.88	-18.56	3	8	0	114	534.69	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC08214971
• 33889315
  

  Analogs

  42805593

  

  43285215

  

  43285218

  

  43285221

  

  43285224

  

  Popular Name: Digoxigenin monodigitoxoside Digoxigenin monodigitoxoside

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEBI

    • CHEBI:63496

  • ChEMBL12

    • CHEMBL1150

  • ChEMBL19

    • CHEMBL1150

  • HMDB Drug

    • HMDB60819

  • HMDB Drug Metabolites

    • HMDB60819

  And 4 More

  Draw Identity 99% 90% 80% 70%

  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)	1.56	3.03	-16.35	4	8	0	126	520.663	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC33889315
• 42805593
  

  Analogs

  43285215

  

  43285218

  

  43285221

  

  43285224

  

  43693326

  

  Popular Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrah 3-[(3S,5S,8R,9S,10R,13R,14S,17R)…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL502236

  • ChEMBL19

    • CHEMBL502236

  • PubChem

    • 44566918

  Draw Identity 99% 90% 80% 70%

  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)	2.14	5.88	-16.28	3	8	0	115	534.69	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC42805593
• 43285215
  

  Analogs

  43285218

  

  43285221

  

  43285224

  

  43693326

  

  43693328

  

  Popular Name: Desglucocoroloside Desglucocoroloside

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL89527

  • ChemDB

    • 7568952

  • HMDB Endogenous

    • HMDB33709

  • HMDB Food

    • HMDB33709

  • Human Metabolome Database

    • HMDB33709

  And 2 More

  Draw Identity 99% 90% 80% 70%

  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)	2.47	5.93	-16.3	3	7	0	105	504.664	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC43285215
• 43285218
  

  Analogs

  43693326

  

  43693328

  

  43693329

  

  43693331

  

  67911268

  

  Popular Name: Desglucocoroloside Desglucocoroloside

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL89527

  • ChemDB

    • 7568952

  • HMDB Endogenous

    • HMDB33709

  • HMDB Food

    • HMDB33709

  • Human Metabolome Database

    • HMDB33709

  And 2 More

  Draw Identity 99% 90% 80% 70%

  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)	2.47	5.51	-16.57	3	7	0	105	504.664	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC43285218