ITCMDBv1
IngredientID 19901

Gartanin

C23H24O6

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Relationship Network

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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19901
Core Entity Id
25299
Source Entity Count
1
Preferred Name
Gartanin
Name En
Pubchem Id
5281633
Smiles Canonical
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
Molecular Formula
C23H24O6
Molecular Weight
396.4390
Inchikey
OJXQLGQIDIPMTE-UHFFFAOYSA-N
Inchi
InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
Isomeric Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
Cas Id
Ob Score
Mol Logp
4.7860
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.2870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gartanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gartanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gartanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
33390-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
33390-42-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5279
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5279
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487992
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487992
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20187024
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20187024
Role
alias
Source
HERB_v2
Preferred
No
Name
Gartinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gartinin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藤黄TENG HUANGGamboge Tree Resin1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one33390-42-09H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-CHEBI:5279CHEMBL487992DTXSID20187024Gartinin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027380
Npass
NPC191146
Tcmid
8234
Pub Chem
5281633
Tcmbank
TCMBANKIN044391

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
Mol Wt
396.4390000000001
Mol Log P
4.786000000000004
In Ch Ikey
OJXQLGQIDIPMTE-UHFFFAOYSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/08235.mol2
Reference
1521, 1619, 3066, 5319
Num Hdonors
4
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.287
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
Herb Alias Names
33390-42-01,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-Gartinin1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-oneCHEBI:5279CHEMBL4879921,3,5,8-Tetrahydroxy-2,4-diprenylxanthoneDTXSID20187024
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Num Rotatable Bonds
4