Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8832
- Core Entity Id
- 12984
- Source Entity Count
- 1
- Preferred Name
- 8-deoxylactucin
- Name En
- Pubchem Id
- 442196
- Smiles Canonical
- CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- NIYXMGSLECQTQT-BPNCWPANSA-N
- Inchi
- InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.3121
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Deoxylactucin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Deoxylactucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-deoxylactucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-deoxylactucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-deoxylactucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
65725-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
65725-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CF5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CF5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS,9aS,9bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS,9aS,9bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09392
Role
alias
Source
HERB_v2
Preferred
No
Name
C09392
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2313
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL365239
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL365239
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEOXYLACTUCIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DEOXYLACTUCIN
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione65725-10-2AC1L9CF5Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS,9aS,9bS)-C09392CHEBI:2313CHEMBL365239DEOXYLACTUCIN
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013705
Npass
NPC268298
Tcmid
5186
Sym Map
SMIT22031
Pub Chem
442196
Tcmbank
TCMBANKIN022972
Etcm Ingredient
8-Deoxylactucin
Itcmdb Generated
ITX-INGREDIENT-67AA0B65ABF7ITX-INGREDIENT-F55C22DE6A03
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
Mol Wt
260.2889999999999
Smiles
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
Mol Log P
1.3121
Version
v2
In Ch Ikey
NIYXMGSLECQTQT-BPNCWPANSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.57
Num Hacceptors
4
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
Canonical Smiles
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
Herb Alias Names
65725-10-2DEOXYLACTUCINCHEBI:2313CHEMBL365239(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dioneC09392Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS,9aS,9bS)-AC1L9CF5
Molecular Weight
260.100
Molecular Weight
260.28 g/mol
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.273
Quantitative Estimate Of Drug Likeness（Qed）
0.410