Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7903
- Core Entity Id
- 11958
- Source Entity Count
- 1
- Preferred Name
- 6-o-methylmangostanin
- Name En
- Pubchem Id
- 102187620
- Smiles Canonical
- CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- XMZHFNRJGBRHGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)7-8-15-20-17(12-19(28-5)24(15)29-6)30-18-11-16-14(9-10-25(3,4)31-16)22(26)21(18)23(20)27/h7,9-12,26H,8H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3619
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-Methylmangostanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-Methylmangostanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-methylmangostanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-methylmangostanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
倒捻子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO NIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mangosteen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL3421660
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3421660
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
倒捻子DAO NIAN ZIMangosteenCHEMBL3421660
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012697
Tcmid
14569
Pub Chem
102187620
Tcmbank
TCMBANKIN037098
Etcm Ingredient
6-O-Methylmangostanin
Itcmdb Generated
ITX-INGREDIENT-1DA0D4060628
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-13(2)7-8-15-20-17(12-19(28-5)24(15)29-6)30-18-11-16-14(9-10-25(3,4)31-16)22(26)21(18)23(20)27/h7,9-12,26H,8H2,1-6H3
Mol Wt
422.4770000000002
Mol Log P
5.361900000000006
In Ch Ikey
XMZHFNRJGBRHGV-UHFFFAOYSA-N
Tcm Name
倒捻子
Tcm Name2
DAO NIAN ZI
Mol2 Path
/TCM_database/2007_3d_all/14577.mol2
Reference
1964
Num Hdonors
1
Tcm Name En
Mangosteen
Drug Likeness
0.45
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C
Canonical Smiles
CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C
Herb Alias Names
CHEMBL3421660
Molecular Weight
454.200
Molecular Weight
422.5 g/mol
Molecular Formula
C26H30O7
Molecular Formula
C25H26O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.108
Quantitative Estimate Of Drug Likeness（Qed）
0.384