Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7198
- Core Entity Id
- 11182
- Source Entity Count
- 1
- Preferred Name
- 5'-prenyllicodione
- Name En
- Pubchem Id
- 15742117
- Smiles Canonical
- CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C
- Molecular Formula
- C20H20O5
- Molecular Weight
- 340.3750
- Inchikey
- VAWLLIOUAFRMHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O5/c1-12(2)3-4-14-9-16(20(25)11-18(14)23)19(24)10-17(22)13-5-7-15(21)8-6-13/h3,5-9,11,21,23,25H,4,10H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7678
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5'-Prenyllicodione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-prenyllicodione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5'-prenyllicodione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5'-prenyllicodione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Propanedione, 1-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propanedione, 1-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-5-prenylphenyl)-3-(4-hydroxyphenyl)-1,3-propanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-5-prenylphenyl)-3-(4-hydroxyphenyl)-1,3-propanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
107390-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
107390-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Prenyl-licodione
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Prenyl-licodione
Role
alias
Source
itcmdb_public
Preferred
No
Name
95UM2Q2BSR
Role
alias
Source
HERB_v2
Preferred
No
Name
95UM2Q2BSR
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120376
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120376
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-95UM2Q2BSR
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-95UM2Q2BSR
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Propanedione, 1-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-1-(2,4-Dihydroxy-5-prenylphenyl)-3-(4-hydroxyphenyl)-1,3-propanedione107390-47-65'-Prenyl-licodione95UM2Q2BSRLMPK12120376UNII-95UM2Q2BSR
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011886
Tcmid
17822
Pub Chem
15742117
Tcmbank
TCMBANKIN040646
Etcm Ingredient
5'-Prenyllicodione
Itcmdb Generated
ITX-INGREDIENT-66FEC0E9DB12
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O5/c1-12(2)3-4-14-9-16(20(25)11-18(14)23)19(24)10-17(22)13-5-7-15(21)8-6-13/h3,5-9,11,21,23,25H,4,10H2,1-2H3
Mol Wt
340.375
Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C
Mol Log P
3.767800000000003
In Ch Ikey
VAWLLIOUAFRMHN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17836.mol2
Reference
3317, 3318
Num Hdonors
3
Drug Likeness
0.423
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C
Canonical Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C
Herb Alias Names
5'-Prenyl-licodione95UM2Q2BSRUNII-95UM2Q2BSR107390-47-61-(2,4-Dihydroxy-5-prenylphenyl)-3-(4-hydroxyphenyl)-1,3-propanedione1,3-Propanedione, 1-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-LMPK12120376
Molecular Weight
340.130
Molecular Weight
340.4 g/mol
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.423