Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25585
- Core Entity Id
- 31633
- Source Entity Count
- 1
- Preferred Name
- Mangostanin
- Name En
- Pubchem Id
- 5495929
- Smiles Canonical
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
- Molecular Formula
- C24H24O6
- Molecular Weight
- 408.4500
- Inchikey
- HQWHKELJHUFLGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0589
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mangostanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangostanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangostanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mangostanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35349-68-9
Role
alias
Source
HERB_v2
Preferred
No
Name
35349-68-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)pyrano[3,2-b]xanthen-6(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)pyrano[3,2-b]xanthen-6(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxycalabaxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxycalabaxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxycalabaxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxycalabaxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL561643
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL561643
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDROXYCALABAXANTHONE, 9-
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDROXYCALABAXANTHONE, 9-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5617031
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5617031
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthone I
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthone I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35349-68-95,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)pyrano[3,2-b]xanthen-6(2H)-one5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-2H,6H-pyrano[3,2-b]xanthen-6-one5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one6-Hydroxycalabaxanthone9-HydroxycalabaxanthoneCHEMBL561643HYDROXYCALABAXANTHONE, 9-SCHEMBL5617031Xanthone I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034397
Npass
NPC275780
Tcmid
13477
Pub Chem
5495929
Tcmbank
TCMBANKIN042093
Etcm Ingredient
Mangostanin
Itcmdb Generated
ITX-INGREDIENT-D3D2E0AF799D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
Mol Wt
408.4500000000002
Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
Mol Log P
5.058900000000006
In Ch Ikey
HQWHKELJHUFLGD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13484.mol2
Reference
1619, 1964
Num Hdonors
2
Drug Likeness
0.465
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C
Herb Alias Names
9-Hydroxycalabaxanthone35349-68-9Xanthone IHYDROXYCALABAXANTHONE, 9-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-oneCHEMBL5616435,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)pyrano[3,2-b]xanthen-6(2H)-one5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-2H,6H-pyrano[3,2-b]xanthen-6-one6-Hydroxycalabaxanthone9-HydroxycalabaxanthoneSCHEMBL5617031
Molecular Weight
408.160
Molecular Weight
408.4 g/mol
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.825
Quantitative Estimate Of Drug Likeness（Qed）
0.578