Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22849
- Core Entity Id
- 28582
- Source Entity Count
- 1
- Preferred Name
- Isopolygodial
- Name En
- Pubchem Id
- 667499
- Smiles Canonical
- CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- AZJUJOFIHHNCSV-VNHYZAJKSA-N
- Inchi
- InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC=C([C@H]2C=O)C=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1631
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopolygodial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopolygodial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopolygodial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopolygodial
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
(1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AZJUJOFIHHNCSV-VNHYZAJKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AZJUJOFIHHNCSV-VNHYZAJKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL218100
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL218100
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水蓼SHUI LIAORed-knees(1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehydeAZJUJOFIHHNCSV-VNHYZAJKSA-NCHEMBL218100
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031045
Npass
NPC290350
Tcmid
11606
Pub Chem
667499
Tcmbank
TCMBANKIN038897
Etcm Ingredient
Isopolygodial
Itcmdb Generated
ITX-INGREDIENT-7F106167E2F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1
Mol Wt
234.339
Mol Log P
3.163100000000002
In Ch Ikey
AZJUJOFIHHNCSV-VNHYZAJKSA-N
Tcm Name
水蓼
Tcm Name2
SHUI LIAO
Mol2 Path
/TCM_database/2007_3d_all/11609.mol2
Reference
6, 660
Num Hdonors
0
Tcm Name En
Red-knees
Drug Likeness
0.688
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC=C([C@H]2C=O)C=O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
Herb Alias Names
(1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehydeCHEMBL218100AZJUJOFIHHNCSV-VNHYZAJKSA-N
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.688