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
- 5134
- Core Entity Id
- 8895
- Source Entity Count
- 1
- Preferred Name
- 3-oxoeudesma-1,4,11(13)-trien-7alphah-12-oicacid
- Name En
- Pubchem Id
- 10900924
- Smiles Canonical
- CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C(=O)O
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- FPCQVGOUFYTXFX-ABAIWWIYSA-N
- Inchi
- InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)/t11-,15+/m1/s1
- Isomeric Smiles
- CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8890
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-oxoeudesma-1,4,11(13)-trien-7alphah-12-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxoeudesma-1,4,11(13)-trien-7alphah-12-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-I+/--methylene-7-oxo-2-naphthaleneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-I+/--methylene-7-oxo-2-naphthaleneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
135594-80-8
Role
alias
Source
HERB_v2
Preferred
No
Name
135594-80-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4063728
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4063728
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301124359
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301124359
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-I+/--methylene-7-oxo-2-naphthaleneacetic acid135594-80-8CHEMBL4063728DTXSID301124359
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009419
Tcmid
16320
Pub Chem
10900924
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)/t11-,15+/m1/s1
Mol Wt
246.306
Mol Log P
2.889
In Ch Ikey
FPCQVGOUFYTXFX-ABAIWWIYSA-N
Num Hdonors
1
Drug Likeness
0.762
Num Hacceptors
2
Isomeric Smiles
CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C(=O)O
Canonical Smiles
CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C(=O)O
Herb Alias Names
CHEMBL4063728DTXSID301124359135594-80-8(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-I+/--methylene-7-oxo-2-naphthaleneacetic acid
Molecular Formula
C15H18O3
Num Rotatable Bonds
2