ITCMDBv1
IngredientID 4563

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

C19H23NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4563
Core Entity Id
8262
Source Entity Count
1
Preferred Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrole-2,5-dione
Name En
Pubchem Id
5255246
Smiles Canonical
CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C
Molecular Formula
C19H23NO3
Molecular Weight
313.3970
Inchikey
AILGRWSIRAPLCJ-UHFFFAOYSA-N
Inchi
InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,13H,10-11H2,1-4H3,(H,20,21,22)
Isomeric Smiles
CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C
Cas Id
Ob Score
Mol Logp
3.4877
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.6460
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-pyrrole-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrole-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrole-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niu-Chang chih
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
656830-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
656830-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Antrodin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antrodin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Antropyrroledione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antropyrroledione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL471118
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471118
Role
alias
Source
HERB_v2
Preferred
No
Name
Camphorataimide B
Role
alias
Source
HERB_v2
Preferred
No
Name
Camphorataimide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Deoxyantrodin C
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Deoxyantrodin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1970922
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1970922
Role
alias
Source
HERB_v2
Preferred
No
Name
US9115083, Compound 2
Role
alias
Source
HERB_v2
Preferred
No
Name
US9115083, Compound 2
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Niu-Chang chih3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione656830-25-0Antrodin BAntropyrroledioneCHEMBL471118Camphorataimide BN-Deoxyantrodin CSCHEMBL1970922US9115083, Compound 2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008762
Npass
NPC169766
Tcmid
11275
Pub Chem
5255246
Tcmbank
TCMBANKIN046390

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,13H,10-11H2,1-4H3,(H,20,21,22)
Mol Wt
313.3970000000001
Mol Log P
3.487700000000003
In Ch Ikey
AILGRWSIRAPLCJ-UHFFFAOYSA-N
Tcm Name2
Niu-Chang chih
Mol2 Path
/TCM_database/2007_3d_all/11278.mol2
Reference
3003
Num Hdonors
1
Drug Likeness
0.646
Num Hacceptors
3
Isomeric Smiles
CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C
Canonical Smiles
CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C
Herb Alias Names
Antrodin B3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione656830-25-0AntropyrroledioneCamphorataimide BN-Deoxyantrodin CCHEMBL471118SCHEMBL1970922US9115083, Compound 2
Molecular Weight
313.4 g/mol
Molecular Formula
C19H23NO3
Num Rotatable Bonds
6