Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14518
- Core Entity Id
- 19302
- Source Entity Count
- 1
- Preferred Name
- Cinerinii
- Name En
- Pubchem Id
- 71434829
- Smiles Canonical
- CC=CCC1=C(C(CC1=O)C2(C(C2(C)C)C=C(C)C(=O)OC)C(=O)O)C
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- DBTFPZSQXAWDQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)
- Isomeric Smiles
- CC=CCC1=C(C(CC1=O)C2(C(C2(C)C)C=C(C)C(=O)OC)C(=O)O)C
- Cas Id
- 121-20-0
- Ob Score
- Mol Logp
- 3.7044
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CinerinII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinerinii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinerinii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinerinii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cinerin ii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cinerin ii
Cross References
Trusted external identifiers retained for this final record.
Cas
121-20-0
Herb
HBIN020649
Tcmid
3692
Tcm Id
5674
Pub Chem
71434829
Tcmbank
TCMBANKIN042053
Etcm Ingredient
CinerinII
Itcmdb Generated
ITX-INGREDIENT-75004D203E2C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)
Mol Wt
360.4500000000001
Cas Id
121-20-0
Smiles
CC=CCC1=C(C(CC1=O)C2(C(C2(C)C)C=C(C)C(=O)OC)C(=O)O)C
Mol Log P
3.704400000000002
In Ch Ikey
DBTFPZSQXAWDQM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03692.mol2
Reference
658
Num Hdonors
1
Drug Likeness
0.444
Num Hacceptors
4
Isomeric Smiles
CC=CCC1=C(C(CC1=O)C2(C(C2(C)C)C=C(C)C(=O)OC)C(=O)O)C
Canonical Smiles
CC=CCC1=C(C(CC1=O)C2(C(C2(C)C)C=C(C)C(=O)OC)C(=O)O)C
Molecular Weight
360.190
Molecular Weight
360.44
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.713
Quantitative Estimate Of Drug Likeness（Qed）
0.511