Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25591
- Core Entity Id
- 31639
- Source Entity Count
- 1
- Preferred Name
- Mangostenone d
- Name En
- Pubchem Id
- 11696901
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.4390
- Inchikey
- VEUQWGPUUYXBDE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,9-10,24-26H,6-8H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6753
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mangostenone D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mangostenone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangostenone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mangostenone d
Role
preferred
Source
HERB_v2
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
CHEMBL2437090
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2437090
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13078806
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13078806
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藤黄TENG HUANGGamboge Tree ResinCHEMBL2437090SCHEMBL13078806
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034403
Npass
NPC25152
Tcmid
13483
Pub Chem
11696901
Tcmbank
TCMBANKIN042769
Etcm Ingredient
Mangostenone D
Itcmdb Generated
ITX-INGREDIENT-8C3410A2F267
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,9-10,24-26H,6-8H2,1-4H3
Mol Wt
396.4390000000002
Mol Log P
4.675300000000004
In Ch Ikey
VEUQWGPUUYXBDE-UHFFFAOYSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/13490.mol2
Reference
1619
Num Hdonors
3
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.43
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C
Herb Alias Names
CHEMBL2437090SCHEMBL13078806
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.570
Quantitative Estimate Of Drug Likeness（Qed）
0.430