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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22972
- Core Entity Id
- 28721
- Source Entity Count
- 1
- Preferred Name
- Isorupestonic acid
- Name En
- Pubchem Id
- 132264
- Smiles Canonical
- CC1CCC(CC2=CC(=O)CC12)C(=C)C(=O)O
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.2950
- Inchikey
- DQHZYBAJZKMYQB-IYYTYJHQSA-N
- Inchi
- InChI=1S/C14H18O3/c1-8-3-4-10(9(2)14(16)17)5-11-6-12(15)7-13(8)11/h6,8,10,13H,2-5,7H2,1H3,(H,16,17)/t8-,10+,13+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=CC(=O)C[C@H]12)C(=C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5788
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorupestonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorupestonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorupestonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isorupestonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
139953-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
139953-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-8-methyl-alpha-methylene-2-oxo-, (5R-(5alpha,8alpha,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-8-methyl-alpha-methylene-2-oxo-, (5R-(5alpha,8alpha,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID3083695
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID3083695
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80161204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80161204
Role
alias
Source
HERB_v2
Preferred
No
Name
isorupestonicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
139953-21-22-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic Acid5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-8-methyl-alpha-methylene-2-oxo-, (5R-(5alpha,8alpha,8aalpha))-DTXCID3083695DTXSID80161204isorupestonicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031208
Tcmid
1168431378
Pub Chem
132264
Tcmbank
TCMBANKIN002090
Etcm Ingredient
Isorupestonic acid
Itcmdb Generated
ITX-INGREDIENT-1D32C1B78AB5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O3/c1-8-3-4-10(9(2)14(16)17)5-11-6-12(15)7-13(8)11/h6,8,10,13H,2-5,7H2,1H3,(H,16,17)/t8-,10+,13+/m0/s1
Mol Wt
234.295
Smiles
CC1CCC(CC2=CC(=O)CC12)C(=C)C(=O)O
Mol Log P
2.5788
In Ch Ikey
DQHZYBAJZKMYQB-IYYTYJHQSA-N
Num Hdonors
1
Drug Likeness
0.747
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@H](CC2=CC(=O)C[C@H]12)C(=C)C(=O)O
Canonical Smiles
CC1CCC(CC2=CC(=O)CC12)C(=C)C(=O)O
Herb Alias Names
139953-21-22-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic AcidDTXSID801612045-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-8-methyl-alpha-methylene-2-oxo-, (5R-(5alpha,8alpha,8aalpha))-DTXCID3083695
Molecular Weight
234.130
Molecular Weight
234.29 g/mol
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.108
Quantitative Estimate Of Drug Likeness（Qed）
0.590