Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4406
- Core Entity Id
- 8086
- Source Entity Count
- 1
- Preferred Name
- 3'-geranyl-2',3,4,4'-tetrahydroxychalcone
- Name En
- Pubchem Id
- 11742190
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C(C=C2)O)O)O)C)C
- Molecular Formula
- C25H28O5
- Molecular Weight
- 408.4940
- Inchikey
- WWJVSOYKRSDSDN-PIRRJUBYSA-N
- Inchi
- InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6403
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-geranyl-2',3,4,4'-tetrahydroxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-geranyl-2',3,4,4'-tetrahydroxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-geranyl-2',3,4,4'-tetrahydroxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Geranyl-3,4,2',4'-tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Geranyl-3,4,2',4'-tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL258707
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL258707
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120106
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120106
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one3'-Geranyl-3,4,2',4'-tetrahydroxychalconeCHEMBL258707LMPK12120106
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008567
Npass
NPC264112
Tcmid
8329
Pub Chem
11742190
Tcmbank
TCMBANKIN047644
Etcm Ingredient
3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
Itcmdb Generated
ITX-INGREDIENT-4B903551C192
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+
Mol Wt
408.4940000000001
Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C(C=C2)O)O)O)C)C
Mol Log P
5.640300000000007
In Ch Ikey
WWJVSOYKRSDSDN-PIRRJUBYSA-N
Mol2 Path
/TCM_database/2007_3d_all/08330.mol2
Reference
3813, 3979
Num Hdonors
4
Drug Likeness
0.196
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C(C=C2)O)O)O)C)C
Herb Alias Names
3'-Geranyl-3,4,2',4'-tetrahydroxychalconeCHEMBL258707LMPK12120106(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Molecular Weight
408.190
Molecular Weight
408.5 g/mol
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.864
Quantitative Estimate Of Drug Likeness（Qed）
0.196