ITCMDBv1
IngredientID 19857

Gentisin

C14H10O5

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19857
Core Entity Id
25253
Source Entity Count
1
Preferred Name
Gentisin
Name En
Pubchem Id
5281636
Smiles Canonical
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Molecular Formula
C14H10O5
Molecular Weight
258.2290
Inchikey
XOXYHGOIRWABTC-UHFFFAOYSA-N
Inchi
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Cas Id
437-50-3
Ob Score
64.0619
Mol Logp
2.3660
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.6550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gentisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentisin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,7-Dihydroxy-3-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dihydroxy-3-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-Dihydroxy-3-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dihydroxy-3-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-Dihydroxy-3-methoxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-dihydroxy-3-methoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-dihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dihydroxy-3-methoxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-Dihydroxy-2-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dihydroxy-2-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
437-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
437-50-3
Role
alias
Source
TCMBank
Preferred
No
Name
437-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-18-04-00497 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,7-dihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,7-dihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,7-dihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS351438
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0384788
Role
alias
Source
TCMBank
Preferred
No
Name
C10066
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3151
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-114-1
Role
alias
Source
TCMBank
Preferred
No
Name
GENTIANIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
GENTIANIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
GENTIANIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentianin
Role
alias
Source
TCMBank
Preferred
No
Name
Gentianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentisine
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,7-dihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
gentisin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,7-Dihydroxy-3-methoxyxanthen-9-one1,7-Dihydroxy-3-methoxyxanthone1,7-dihydroxy-3-methoxy-9-xanthenone1,7-dihydroxy-3-methoxy-9H-xanthen-9-one1,7-dihydroxy-3-methoxy-xanthen-9-one4,7-Dihydroxy-2-methoxyxanthone437-50-35-18-04-00497 (Beilstein Handbook Reference)9H-Xanthen-9-one, 1,7-dihydroxy-3-methoxy-AIDS351438BRN 0384788C10066CCRIS 3151EINECS 207-114-1GENTIANIC ACIDGentianinGentisineXanthen-9-one, 1,7-dihydroxy-3-methoxy-

Cross References

Trusted external identifiers retained for this final record.

Cas
437-50-3
Herb
HBIN002017HBIN027522
Npass
NPC188167
Tcmid
310216010
Tcmsp
MOL003152
Sym Map
SMIT05281
Pub Chem
5281636
Tcmbank
TCMBANKIN061734

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
Mol Wt
258.229
Cas Id
437-50-3
Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Mol Log P
2.366000000000001
Version
v1,v2
In Ch Ikey
XOXYHGOIRWABTC-UHFFFAOYSA-N
Ob Score
64.06192764.0619272664.062
Suppress
0
Num Hdonors
2
Drug Likeness
0.655
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Molecule Weight
258.24
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Herb Alias Names
437-50-3GentianinGentisine1,7-dihydroxy-3-methoxy-9H-xanthen-9-one1,7-Dihydroxy-3-methoxyxanthen-9-oneGENTIANIC ACID1,7-Dihydroxy-3-methoxyxanthone4,7-Dihydroxy-2-methoxyxanthone9H-Xanthen-9-one, 1,7-dihydroxy-3-methoxy-
Molecular Weight
258.23 g/mol
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
1