Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25593
- Core Entity Id
- 31642
- Source Entity Count
- 1
- Preferred Name
- Mangostinone
- Name En
- Pubchem Id
- 6478778
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)C)C
- Molecular Formula
- C23H24O5
- Molecular Weight
- 380.4400
- Inchikey
- RJLWIAOXQDZMTB-GXDHUFHOSA-N
- Inchi
- InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2982
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mangostinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mangostinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangostinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangostinone
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
166197-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
166197-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,5-trihydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-1,3,5-TRIHYDROXY-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-geranyl-1,3,5-trihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-geranyl-1,3,5-trihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175012
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175012
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481310
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481310
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藤黄TENG HUANGGamboge Tree Resin166197-40-62-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,5-trihydroxy-9H-xanthen-9-one2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-1,3,5-TRIHYDROXY-9H-XANTHEN-9-ONE2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one2-geranyl-1,3,5-trihydroxyxanthone9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-CHEBI:175012CHEMBL481310
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034406
Npass
NPC227337
Tcmid
13488
Pub Chem
6478778
Tcmbank
TCMBANKIN039703
Etcm Ingredient
Mangostinone
Itcmdb Generated
ITX-INGREDIENT-5279B31EEA02
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+
Mol Wt
380.4400000000001
Mol Log P
5.298200000000006
In Ch Ikey
RJLWIAOXQDZMTB-GXDHUFHOSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/13495.mol2
Reference
1619, 4358, 4715, 5281
Num Hdonors
3
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.413
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)C)C
Herb Alias Names
166197-40-62-geranyl-1,3,5-trihydroxyxanthone2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-1,3,5-TRIHYDROXY-9H-XANTHEN-9-ONE9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,5-trihydroxy-9H-xanthen-9-oneCHEMBL481310CHEBI:175012
Molecular Weight
380.160
Molecular Weight
380.4 g/mol
Molecular Formula
C23H24O5
Molecular Formula
C23H24O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.413