ITCMDBv1
IngredientID 38256

1,3,6,7-tetrahydroxy-8-(3-methyl-2-butenyl)-9h-xanthen-9-one

C18H16O6

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Herb: 2Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38256
Core Entity Id
63191
Source Entity Count
1
Preferred Name
1,3,6,7-tetrahydroxy-8-(3-methyl-2-butenyl)-9h-xanthen-9-one
Name En
Pubchem Id
15307924
Smiles Canonical
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Molecular Formula
C18H16O6
Molecular Weight
328.3200
Inchikey
XRUKGBABAGTMIR-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O6/c1-8(2)3-4-10-15-14(7-12(21)17(10)22)24-13-6-9(19)5-11(20)16(13)18(15)23/h3,5-7,19-22H,4H2,1-2H3
Isomeric Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Cas Id
Ob Score
Mol Logp
3.2773
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,3,6,7-Tetrahydroxy-8-(3-methyl-2-butenyl)-9H-xanthen-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,6,7-Tetrahydroxy-8-(3-methyl-2-butenyl)-9H-xanthen-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,6,7-tetrahydroxy-8-(3-methyl-2-butenyl)-9h-xanthen-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,6,7-tetrahydroxy-8-(3-methyl-2-butenyl)-9h-xanthen-9-one
Role
preferred
Source
itcmdb_public
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
1,3,6,7-Tetrahydroxy-8-prenylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6,7-tetrahydroxy-8-prenyl xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50557320
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50557320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519864
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519864
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000082
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000082
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藤黄TENG HUANGGamboge Tree Resin1,3,6,7-Tetrahydroxy-8-prenylxanthone1,3,6,7-tetrahydroxy-8-prenyl xanthone2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-oneBDBM50557320CHEMBL519864MEGxp0_000082

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001081
Npass
NPC89474
Tcmid
21117
Pub Chem
15307924
Tcmbank
TCMBANKIN044548
Etcm Ingredient
1,3,6,7-Tetrahydroxy-8-(3-methyl-2-butenyl)-9H-xanthen-9-one
Itcmdb Generated
ITX-INGREDIENT-53B349936FC7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H16O6/c1-8(2)3-4-10-15-14(7-12(21)17(10)22)24-13-6-9(19)5-11(20)16(13)18(15)23/h3,5-7,19-22H,4H2,1-2H3
Mol Wt
328.32
Mol Log P
3.277300000000003
In Ch Ikey
XRUKGBABAGTMIR-UHFFFAOYSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/21133.mol2
Reference
3066
Num Hdonors
4
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.326
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Herb Alias Names
1,3,6,7-Tetrahydroxy-8-prenylxanthoneCHEMBL5198642,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-oneMEGxp0_000082BDBM505573201,3,6,7-tetrahydroxy-8-prenyl xanthone
Molecular Weight
328.090
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.769
Quantitative Estimate Of Drug Likeness（Qed）
0.326