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
- 13581
- Core Entity Id
- 18266
- Source Entity Count
- 1
- Preferred Name
- Candelabrone
- Name En
- Pubchem Id
- 11725176
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(=O)C(C3CC2=O)(C)C)C)O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- CZIBUABEIQOGMV-YBTHPKLGSA-N
- Inchi
- InChI=1S/C20H26O5/c1-9(2)13-16(23)14-10(21)8-11-19(3,4)12(22)6-7-20(11,5)15(14)18(25)17(13)24/h9,11,23-25H,6-8H2,1-5H3/t11-,20-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7762
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Candelabrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Candelabrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
candelabrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C20H26O5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20H26O5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C20H26O5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019534
Tcmid
3064
Pub Chem
11725176
Tcmbank
TCMBANKIN041405
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-9(2)13-16(23)14-10(21)8-11-19(3,4)12(22)6-7-20(11,5)15(14)18(25)17(13)24/h9,11,23-25H,6-8H2,1-5H3/t11-,20-/m0/s1
Mol Wt
346.4230000000001
Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(=O)C(C3CC2=O)(C)C)C)O
Mol Log P
3.776200000000004
In Ch Ikey
CZIBUABEIQOGMV-YBTHPKLGSA-N
Mol2 Path
/TCM_database/2007_3d_all/03064.mol2
Reference
5376, 5494
Num Hdonors
3
Drug Likeness
0.531
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(=O)C(C3CC2=O)(C)C)C)O
Herb Alias Names
C20H26O5
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
1