Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23144
- Core Entity Id
- 28914
- Source Entity Count
- 1
- Preferred Name
- Jacquinelin
- Name En
- Pubchem Id
- 14163574
- Smiles Canonical
- CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- SNIFBMIPCYBVSS-LMVZTGKYSA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3920
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jacquinelin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jacquinelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jacquinelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jacquinelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
jacquinelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
11beta,13-dihydro-8-deoxylactucin
Role
alias
Source
HERB_v2
Preferred
No
Name
11beta,13-dihydro-8-deoxylactucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7726-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7726-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:90279
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:90279
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448636
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448636
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydro-8-deoxy-lactucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-8-deoxy-lactucin
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8501
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8501
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacquilenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Jacquilenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14215976
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14215976
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione11beta,13-dihydro-8-deoxylactucin7726-34-3CHEBI:90279CHEMBL448636Dihydro-8-deoxy-lactucinFS-8501JacquileninSCHEMBL14215976
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031413
Npass
NPC237540
Tcmid
36903
Sym Map
SMIT24782
Pub Chem
14163574
Tcmbank
TCMBANKIN033219
Itcmdb Generated
ITX-INGREDIENT-14221E9F0A15
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1
Mol Wt
262.3049999999999
Smiles
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C
Mol Log P
1.392
Version
v2
In Ch Ikey
SNIFBMIPCYBVSS-LMVZTGKYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.725
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C
Canonical Smiles
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C
Herb Alias Names
Jacquilenin11beta,13-dihydro-8-deoxylactucin7726-34-3(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dioneDihydro-8-deoxy-lactucinCHEMBL448636SCHEMBL14215976CHEBI:90279FS-8501
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
1