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
- 11297
- Core Entity Id
- 15724
- Source Entity Count
- 1
- Preferred Name
- Ardisinone b
- Name En
- Pubchem Id
- 11476642
- Smiles Canonical
- CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O
- Molecular Formula
- C26H34O7
- Molecular Weight
- 458.5510
- Inchikey
- KHZHIDWFRMUMQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H34O7/c1-18(27)33-25-15-11-14-21(28)20(25)12-9-7-5-3-4-6-8-10-13-22(29)26-23(30)16-19(32-2)17-24(26)31/h11,14-17,28,30-31H,3-10,12-13H2,1-2H3
- Isomeric Smiles
- CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6736
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ardisinone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisinone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ardisinone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,6-dihydroxy-4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,6-dihydroxy-4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456301
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456301
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,6-dihydroxy-4-methoxyphenyl)-CHEMBL456301[2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016684
Npass
NPC311644
Tcmid
1646
Pub Chem
11476642
Tcmbank
TCMBANKIN042783
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O7/c1-18(27)33-25-15-11-14-21(28)20(25)12-9-7-5-3-4-6-8-10-13-22(29)26-23(30)16-19(32-2)17-24(26)31/h11,14-17,28,30-31H,3-10,12-13H2,1-2H3
Mol Wt
458.5510000000002
Smiles
CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O
Mol Log P
5.673600000000008
In Ch Ikey
KHZHIDWFRMUMQI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01646.mol2
Reference
4769
Num Hdonors
3
Drug Likeness
0.145
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O
Canonical Smiles
CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O
Herb Alias Names
CHEMBL456301[2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,6-dihydroxy-4-methoxyphenyl)-
Molecular Weight
458.5 g/mol
Molecular Formula
C26H34O7
Molecular Formula
C26H34O7
Num Rotatable Bonds
14