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
- 13843
- Core Entity Id
- 18556
- Source Entity Count
- 1
- Preferred Name
- Casealactone
- Name En
- Pubchem Id
- 10403753
- Smiles Canonical
- CCCCCCCCCCCC=CCCCC1=CC(OC1=O)C
- Molecular Formula
- C21H36O2
- Molecular Weight
- 320.5170
- Inchikey
- PYRUZNPZTYDOPI-FNDLEWIFSA-N
- Inchi
- InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h13-14,18-19H,3-12,15-17H2,1-2H3/b14-13-/t19-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCC/C=C\CCCC1=C[C@H](OC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5055
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Casealactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Casealactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casealactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
膜质脚骨脆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO ZHI JIAO GU CUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Membranous Casearia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
casealactone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
膜质脚骨脆MO ZHI JIAO GU CUIMembranous Casearia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019846
Tcmid
3257
Tcm Id
19782
Pub Chem
10403753
Tcmbank
TCMBANKIN044253
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h13-14,18-19H,3-12,15-17H2,1-2H3/b14-13-/t19-/m1/s1
Mol Wt
320.5170000000001
Mol Log P
6.505500000000007
In Ch Ikey
PYRUZNPZTYDOPI-FNDLEWIFSA-N
Tcm Name
膜质脚骨脆
Tcm Name2
MO ZHI JIAO GU CUI
Mol2 Path
/TCM_database/2007_3d_all/03257.mol2
Reference
5421
Num Hdonors
0
Tcm Name En
Membranous Casearia*
Drug Likeness
0.207
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCC/C=C\CCCC1=C[C@H](OC1=O)C
Canonical Smiles
CCCCCCCCCCCC=CCCCC1=CC(OC1=O)C
Molecular Weight
0
Molecular Formula
C21H36O2
Num Rotatable Bonds
14