IngredientID 5225

3r,4s-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

C19H25NO4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5225
Core Entity Id: 8996
Source Entity Count: 1
Preferred Name: 3r*,4s*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione
Name En
Pubchem Id: 10336811
Smiles Canonical: CC(C)CC1C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Molecular Formula: C19H25NO4
Molecular Weight: 331.4120
Inchikey: ZZKUVVFNFOKVQE-SJORKVTESA-N
Inchi: InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17+/m1/s1
Isomeric Smiles: CC(C)C[C@@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Cas Id
Ob Score
Mol Logp: 3.5355
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.4920
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

3R*,4S*-1-Hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3r*,4s*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3r*,4s*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Niu-Chang chih

Role

TCM_name2

Source

TCMBank

Preferred

Name

(3R,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione

Role

alias

Source

HERB_v2

Preferred

Name

2,5-Pyrrolidinedione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-, (3R,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2,5-Pyrrolidinedione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-, (3R,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

3R*,4S*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dione

Role

alias

Source

itcmdb_public

Preferred

Name

3R*,4S*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dione

Role

alias

Source

HERB_v2

Preferred

Name

656832-05-2

Role

alias

Source

HERB_v2

Preferred

Name

656832-05-2

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:197905

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:197905

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2894740

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2894740

Role

alias

Source

itcmdb_public

Preferred

Name

3R*,4R*-1-Hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3r*,4r*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3R,4S)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione

Role

alias

Source

HERB_v2

Preferred

Name

3R*,4R*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dione

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:199614

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Niu-Chang chih(3R,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione2,5-Pyrrolidinedione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-, (3R,4R)-3R*,4S*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dione656832-05-2CHEBI:197905SCHEMBL28947403R*,4R*-1-Hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione(3R,4S)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione3R*,4R*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dioneCHEBI:199614

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009530HBIN009518

Tcmid

1023410233

Pub Chem

10336811139583762

Tcmbank

TCMBANKIN046692TCMBANKIN043355

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17+/m1/s1

Mol Wt

331.4120000000001

Mol Log P

3.535500000000003

In Ch Ikey

ZZKUVVFNFOKVQE-SJORKVTESA-N

Tcm Name2

Niu-Chang chih

Mol2 Path

/TCM_database/2007_3d_all/10235.mol2

Reference

3003

Num Hdonors

Drug Likeness

0.492

Num Hacceptors

Isomeric Smiles

CC(C)C[C@@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C

Canonical Smiles

CC(C)CC1C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C

Herb Alias Names

(3R,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione656832-05-22,5-Pyrrolidinedione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-, (3R,4R)-3R*,4S*-1-hydroxy-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)pyrrolidine-2,5-dione(3R,4R)-1-hydroxy-3-(4-(3-methylbut-2-enoxy)phenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dioneSCHEMBL2894740CHEBI:197905

Molecular Weight

331.4 g/mol

Molecular Formula

C19H25NO4

Num Rotatable Bonds