Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22850
- Core Entity Id
- 28583
- Source Entity Count
- 1
- Preferred Name
- Isopolygonal
- Name En
- Pubchem Id
- 179030
- Smiles Canonical
- CC1(CCCC2(C1CC(C(=C2)C=O)O)C)C
- Molecular Formula
- C14H22O2
- Molecular Weight
- 222.3280
- Inchikey
- WJDOMTAMQVNRCX-SGMGOOAPSA-N
- Inchi
- InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12-,14+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1C[C@@H](C(=C2)C=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7089
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopolygonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopolygonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopolygonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopolygonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
水蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-knees
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
98204-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
98204-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00913383
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00913383
Role
alias
Source
HERB_v2
Preferred
No
Name
Polygonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蓼实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-knees Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水蓼SHUI LIAORed-knees3-Hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde98204-83-2DTXSID00913383Polygonal蓼实LIAO SHIRed-knees Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031046HBIN040428
Tcmid
1160717628
Pub Chem
179030138113915
Tcmbank
TCMBANKIN049281TCMBANKIN050276
Etcm Ingredient
IsopolygonalPolygonal
Itcmdb Generated
ITX-INGREDIENT-2D40EA235BCBITX-INGREDIENT-EF556865DB43
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12-,14+/m0/s1
Mol Wt
222.328
Mol Log P
2.708900000000001
In Ch Ikey
WJDOMTAMQVNRCX-SGMGOOAPSA-N
Tcm Name
水蓼
Tcm Name2
SHUI LIAO
Mol2 Path
/TCM_database/2007_3d_all/11610.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Red-knees
Drug Likeness
0.693
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC([C@@H]1C[C@@H](C(=C2)C=O)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC(C(=C2)C=O)O)C)C
Herb Alias Names
98204-83-2DTXSID009133833-Hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
Molecular Weight
222.160
Molecular Weight
222.32 g/mol
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.693