Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38281
- Core Entity Id
- 63373
- Source Entity Count
- 1
- Preferred Name
- 1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthone
- Name En
- Pubchem Id
- 5495920
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
- Molecular Formula
- C18H16O5
- Molecular Weight
- 312.3210
- Inchikey
- FLWKTILHZPCXDW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5717
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3,7-Trihydroxy-2-(3-Methylbut-2-Enyl)Xanthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3,7-Trihydroxy-2-(3-Methylbut-2-Enyl)Xanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,7-Trihydroxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,7-Trihydroxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
构棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-trihydroxy-2-prenylxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2-prenylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
20245-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20245-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,3,7-trihydroxy-2-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,3,7-trihydroxy-2-(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184783
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184783
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50509700
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50509700
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506229
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-17010
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-17010
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5188386
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5188386
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构棘GOU JI1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one1,3,7-trihydroxy-2-prenylxanthone20245-39-09H-Xanthen-9-one, 1,3,7-trihydroxy-2-(3-methyl-2-buten-1-yl)-AKOS022184783BDBM50509700CHEMBL506229GLXC-17010SCHEMBL5188386
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001110
Npass
NPC186397
Tcmid
21781
Sym Map
SMIT20109
Pub Chem
5495920
Tcmbank
TCMBANKIN040231
Etcm Ingredient
1,3,7-Trihydroxy-2-(3-methylbut-2-enyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-2F40CF4E8AECITX-INGREDIENT-455D427B4BC7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
Mol Wt
312.321
Mol Log P
3.571700000000003
Version
v2
In Ch Ikey
FLWKTILHZPCXDW-UHFFFAOYSA-N
Suppress
0
Tcm Name
构棘
Tcm Name2
GOU JI
Mol2 Path
/TCM_database/2007_3d_all/21797.mol2
Reference
3025
Num Hdonors
3
Drug Likeness
0.497
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
Herb Alias Names
1,3,7-trihydroxy-2-prenylxanthone20245-39-01,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-oneCHEMBL5062299H-Xanthen-9-one, 1,3,7-trihydroxy-2-(3-methyl-2-buten-1-yl)-SCHEMBL5188386GLXC-17010BDBM505097001,3,7-Trihydroxy-2-prenyl-xanthoneAKOS022184783
Molecular Weight
312.100
Molecular Weight
312.3 g/mol
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.623
Quantitative Estimate Of Drug Likeness（Qed）
0.497