ITCMDBv1
IngredientID 4562

3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione

C19H23NO4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4562
Core Entity Id
8261
Source Entity Count
1
Preferred Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione
Name En
Pubchem Id
641729
Smiles Canonical
CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Molecular Formula
C19H23NO4
Molecular Weight
329.3960
Inchikey
OJSZXJGYUVZRNU-UHFFFAOYSA-N
Inchi
InChI=1S/C19H23NO4/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/h5-9,13,23H,10-11H2,1-4H3
Isomeric Smiles
CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Cas Id
Ob Score
Mol Logp
3.5893
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
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-3-isobutyl-4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-3-isobutyl-4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2,5-dione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4-(2-methylpropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-IMBPPD cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
3-IMBPPD cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)-1H-pyrrol-1-ol-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)-1H-pyrrol-1-ol-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
656830-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
656830-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphorataimide C
Role
alias
Source
HERB_v2
Preferred
No
Name
Camphorataimide C
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione1-hydroxy-3-isobutyl-4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione1H-Pyrrole-2,5-dione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-1H-pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4-(2-methylpropyl)-3-IMBPPD cpd3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)-1H-pyrrol-1-ol-2,5-dione656830-26-1Camphorataimide C

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008761
Npass
NPC132308
Tcmid
11276
Pub Chem
641729
Tcmbank
TCMBANKIN037194

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H23NO4/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/h5-9,13,23H,10-11H2,1-4H3
Mol Wt
329.3960000000001
Smiles
CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Mol Log P
3.589300000000002
In Ch Ikey
OJSZXJGYUVZRNU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11279.mol2
Reference
3003
Num Hdonors
1
Drug Likeness
0.492
Num Hacceptors
4
Isomeric Smiles
CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Canonical Smiles
CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C
Herb Alias Names
1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione656830-26-13-IMBPPD cpd1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione1-hydroxy-3-isobutyl-4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione1H-Pyrrole-2,5-dione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-1H-pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4-(2-methylpropyl)-3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)-1H-pyrrol-1-ol-2,5-dioneCamphorataimide C
Molecular Weight
329.4 g/mol
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
Num Rotatable Bonds
6