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
- 11298
- Core Entity Id
- 15725
- Source Entity Count
- 1
- Preferred Name
- Ardisinone c
- Name En
- Pubchem Id
- 11395926
- Smiles Canonical
- COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O
- Molecular Formula
- C24H32O6
- Molecular Weight
- 416.5140
- Inchikey
- JLRAGNLAEWIHBK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H32O6/c1-30-17-15-22(28)24(23(29)16-17)21(27)12-9-7-5-3-2-4-6-8-11-18-19(25)13-10-14-20(18)26/h10,13-16,25-26,28-29H,2-9,11-12H2,1H3
- Isomeric Smiles
- COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4539
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ardisinone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisinone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ardisinone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,6-dihydroxy-4-methoxy-phenyl)-11-(2,6-dihydroxyphenyl)undecan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-dihydroxy-4-methoxy-phenyl)-11-(2,6-dihydroxyphenyl)undecan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Undecanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-11-(2,6-dihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Undecanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-11-(2,6-dihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456514
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,6-dihydroxy-4-methoxy-phenyl)-11-(2,6-dihydroxyphenyl)undecan-1-one1-Undecanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-11-(2,6-dihydroxyphenyl)-CHEMBL456514
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016685
Npass
NPC268991
Tcmid
1647
Pub Chem
11395926
Tcmbank
TCMBANKIN049459
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O6/c1-30-17-15-22(28)24(23(29)16-17)21(27)12-9-7-5-3-2-4-6-8-11-18-19(25)13-10-14-20(18)26/h10,13-16,25-26,28-29H,2-9,11-12H2,1H3
Mol Wt
416.5140000000001
Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O
Mol Log P
5.453900000000006
In Ch Ikey
JLRAGNLAEWIHBK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01647.mol2
Reference
4769
Num Hdonors
4
Drug Likeness
0.255
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O
Canonical Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O
Herb Alias Names
CHEMBL4565141-(2,6-dihydroxy-4-methoxy-phenyl)-11-(2,6-dihydroxyphenyl)undecan-1-one1-Undecanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-11-(2,6-dihydroxyphenyl)-
Molecular Weight
416.5 g/mol
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Num Rotatable Bonds
13