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
- 11296
- Core Entity Id
- 15722
- Source Entity Count
- 1
- Preferred Name
- Ardisinone a
- Name En
- Pubchem Id
- 11328243
- Smiles Canonical
- CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O
- Molecular Formula
- C25H32O7
- Molecular Weight
- 444.5240
- Inchikey
- QNGAJXWLOOFLKM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3
- Isomeric Smiles
- CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3706
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ardisinone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ardisinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardisinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小乔木紫金牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO QIAO MU ZI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small-tree Ardisia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,4,6-trihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,4,6-trihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:188561
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:188561
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] Acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] Acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小乔木紫金牛XIAO QIAO MU ZI JIN NIUSmall-tree Ardisia*1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,4,6-trihydroxyphenyl)-CHEBI:188561[3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] Acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016683
Tcmid
1645
Pub Chem
11328243
Tcmbank
TCMBANKIN040380
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H32O7/c1-17(26)32-24-14-10-13-20(28)19(24)11-8-6-4-2-3-5-7-9-12-21(29)25-22(30)15-18(27)16-23(25)31/h10,13-16,27-28,30-31H,2-9,11-12H2,1H3
Mol Wt
444.5240000000001
Mol Log P
5.370600000000008
In Ch Ikey
QNGAJXWLOOFLKM-UHFFFAOYSA-N
Tcm Name
小乔木紫金牛
Tcm Name2
XIAO QIAO MU ZI JIN NIU
Mol2 Path
/TCM_database/2007_3d_all/01645.mol2
Reference
4769
Num Hdonors
4
Tcm Name En
Small-tree Ardisia*
Drug Likeness
0.142
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O
Canonical Smiles
CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O
Herb Alias Names
[3-hydroxy-2-[11-oxo-11-(2,4,6-trihydroxyphenyl)undecyl]phenyl] AcetateCHEBI:1885611-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,4,6-trihydroxyphenyl)-
Molecular Weight
444.5 g/mol
Molecular Formula
C25H32O7
Num Rotatable Bonds
13