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
- 28461
- Core Entity Id
- 34820
- Source Entity Count
- 1
- Preferred Name
- Oleodaphnal
- Name En
- Pubchem Id
- 15478916
- Smiles Canonical
- CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- HIQKUIKVCRGNBQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h8,11H,1,4-7H2,2-3H3
- Isomeric Smiles
- CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1474
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleodaphnal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleodaphnal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oleodaphnal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038037
Npass
NPC3130
Tcmid
16059
Pub Chem
15478916
Tcmbank
TCMBANKIN037255
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h8,11H,1,4-7H2,2-3H3
Mol Wt
230.307
Smiles
CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C
Mol Log P
3.147400000000002
In Ch Ikey
HIQKUIKVCRGNBQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16069.mol2
Reference
2410
Num Hdonors
0
Drug Likeness
0.539
Num Hacceptors
2
Isomeric Smiles
CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C
Canonical Smiles
CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C
Molecular Weight
230.3 g/mol
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
2