Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25588
- Core Entity Id
- 31636
- Source Entity Count
- 1
- Preferred Name
- Mangostenol
- Name En
- Pubchem Id
- 5495927
- Smiles Canonical
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C
- Molecular Formula
- C24H26O7
- Molecular Weight
- 426.4650
- Inchikey
- ATOPEAUOJODWMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0598
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mangostenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mangostenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mangostenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangostenol
Role
preferred
Source
ETCM_v2
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
(-)-1,3,6-Trihydroxy-2-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-1,3,6-Trihydroxy-2-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
437711-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
437711-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178161
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178161
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201108675
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201108675
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2048083
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2048083
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
倒捻子DAO NIAN ZIMangosteen(-)-1,3,6-Trihydroxy-2-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one437711-43-89H-Xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-8-(3-methyl-2-butenyl)-CHEBI:178161DTXSID201108675SCHEMBL2048083
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034400
Npass
NPC292879
Tcmid
13480
Pub Chem
5495927
Tcmbank
TCMBANKIN043254
Etcm Ingredient
Mangostenol
Itcmdb Generated
ITX-INGREDIENT-D5338DB58828
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3
Mol Wt
426.4650000000002
Mol Log P
4.059800000000005
In Ch Ikey
ATOPEAUOJODWMN-UHFFFAOYSA-N
Tcm Name
倒捻子
Tcm Name2
DAO NIAN ZI
Mol2 Path
/TCM_database/2007_3d_all/13487.mol2
Reference
1619, 4358
Num Hdonors
4
Tcm Name En
Mangosteen
Drug Likeness
0.346
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C
Herb Alias Names
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one437711-43-8SCHEMBL2048083CHEBI:178161DTXSID201108675(-)-1,3,6-Trihydroxy-2-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-but-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one9H-Xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-8-(3-methyl-2-butenyl)-
Molecular Weight
426.170
Molecular Weight
426.5 g/mol
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.344