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
- 2937
- Core Entity Id
- 6452
- Source Entity Count
- 1
- Preferred Name
- 3(10)-caren-4-ol,acetoacetic acid ester
- Name En
- Pubchem Id
- 538448
- Smiles Canonical
- CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C
- Molecular Formula
- C14H20O3
- Molecular Weight
- 236.3110
- Inchikey
- DHNXISVLIUCUHP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3
- Isomeric Smiles
- CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C
- Cas Id
- Ob Score
- Mol Logp
- 2.4995
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3(10)-Caren-4-Ol, Acetoacetic Acid Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3(10)-Caren-4-Ol, Acetoacetic Acid Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3(10)-Caren-4-ol, acetoacetic acid ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3(10)-caren-4-ol,acetoacetic acid ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3(10)-caren-4-ol,acetoacetic acid ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3(10)-Caren-4-ol, acetoacetic acid ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3(10)-Caren-4-ol, acetoacetic acid ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,7-Dimethyl-4-methylenebicyclo[4.1.0]hept-3-yl 3-oxobutanoate #
Role
alias
Source
HERB_v2
Preferred
No
Name
7,7-Dimethyl-4-methylenebicyclo[4.1.0]hept-3-yl 3-oxobutanoate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHNXISVLIUCUHP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHNXISVLIUCUHP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3(10)-Caren-4-Ol, Acetoacetic Acid Ester7,7-Dimethyl-4-methylenebicyclo[4.1.0]hept-3-yl 3-oxobutanoate #DHNXISVLIUCUHP-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006892
Npass
NPC28992
Tcmid
40809
Sym Map
SMIT20918
Pub Chem
538448
Tcmbank
TCMBANKIN015614
Itcmdb Generated
ITX-INGREDIENT-755CB3DC59F7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3
Mol Wt
236.311
Smiles
CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C
Mol Log P
2.499500000000001
Version
v2
In Ch Ikey
DHNXISVLIUCUHP-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.429
Num Hacceptors
3
Isomeric Smiles
CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C
Canonical Smiles
CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C
Herb Alias Names
3(10)-Caren-4-ol, acetoacetic acid esterDHNXISVLIUCUHP-UHFFFAOYSA-N7,7-Dimethyl-4-methylenebicyclo[4.1.0]hept-3-yl 3-oxobutanoate #
Molecular Weight
236.31 g/mol
Molecular Formula
C14H20O3
Molecular Formula
C14H20O3
Num Rotatable Bonds
3