ITCMDBv1
IngredientID 11818

Atromentin

C18H12O6

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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11818
Core Entity Id
16305
Source Entity Count
1
Preferred Name
Atromentin
Name En
Pubchem Id
99148
Smiles Canonical
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
Molecular Formula
C18H12O6
Molecular Weight
324.2880
Inchikey
FKQQKMGWCJGUCS-UHFFFAOYSA-N
Inchi
InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
Cas Id
Ob Score
Mol Logp
2.4880
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.6310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Atromentin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atromentin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atromentin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金黄革菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN HUANG GE JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Goldenyellow Thelephore*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:149660
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:149660
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4593579
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4593579
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 187730
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-187730
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

金黄革菌JIN HUANG GE JUNGoldenyellow Thelephore*2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione519-67-5CHEBI:149660CHEMBL4593579NSC 187730NSC-187730p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017332
Npass
NPC280664
Tcmid
2000
Pub Chem
99148
Tcmbank
TCMBANKIN048902

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
Mol Wt
324.288
Mol Log P
2.488
In Ch Ikey
FKQQKMGWCJGUCS-UHFFFAOYSA-N
Tcm Name
金黄革菌
Tcm Name2
JIN HUANG GE JUN
Mol2 Path
/TCM_database/2007_3d_all/02000.mol2
Reference
3423
Num Hdonors
4
Tcm Name En
Goldenyellow Thelephore*
Drug Likeness
0.631
Num Hacceptors
6
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
Herb Alias Names
519-67-52,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dioneNSC-1877302,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinoneNSC 1877302,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONEp-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-CHEMBL4593579CHEBI:149660
Molecular Weight
324.3 g/mol
Molecular Formula
C18H12O6
Num Rotatable Bonds
2