ITCMDBv1
IngredientID 4564

3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]furan-2,5-dione

C19H22O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4564
Core Entity Id
8263
Source Entity Count
1
Preferred Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]furan-2,5-dione
Name En
Pubchem Id
10470895
Smiles Canonical
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)C
Molecular Formula
C19H22O4
Molecular Weight
314.3810
Inchikey
ZXIUCXGVUOQMSH-UHFFFAOYSA-N
Inchi
InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3
Isomeric Smiles
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)C
Cas Id
Ob Score
Mol Logp
3.9147
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.4540
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]furan-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]furan-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]furan-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Isobutyl-4-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isobutyl-4-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
656830-24-9
Role
alias
Source
HERB_v2
Preferred
No
Name
656830-24-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antrodin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Antrodin A?
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471117
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL471117
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphorataanhydride A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphorataanhydride A
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-Isobutyl-4-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)furan-2,5-dione3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)furan-2,5-dione656830-24-9Antrodin AAntrodin A?CHEMBL471117Camphorataanhydride A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008763
Npass
NPC293424
Tcmid
11274
Pub Chem
10470895
Tcmbank
TCMBANKIN050495

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3
Mol Wt
314.3810000000001
Smiles
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)C
Mol Log P
3.914700000000003
In Ch Ikey
ZXIUCXGVUOQMSH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11277.mol2
Reference
3003
Num Hdonors
0
Drug Likeness
0.454
Num Hacceptors
4
Isomeric Smiles
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)C
Canonical Smiles
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)C
Herb Alias Names
Antrodin A656830-24-9Camphorataanhydride A3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione3-Isobutyl-4-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)furan-2,5-dione3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)furan-2,5-dione3-(4-(3-methylbut-2-enoxy)phenyl)-4-(2-methylpropyl)furan-2,5-dioneAntrodin A?CHEMBL471117
Molecular Weight
314.4 g/mol
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Rotatable Bonds
6