Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2832
- Core Entity Id
- 6336
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,7-dimethoxy-8-formylflavanone
- Name En
- Pubchem Id
- 10335676
- Smiles Canonical
- COC1=CC(=C2C(=O)CC(OC2=C1C=O)C3=CC=CC=C3)OC
- Molecular Formula
- C18H16O5
- Molecular Weight
- 312.3210
- Inchikey
- FHKQMPVRIQJSEJ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2228
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,7-Dimethoxy-8-formylflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-formylflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-formylflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-formylflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65795
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454070
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454070
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134285
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134285
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde(2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehydeCHEBI:65795CHEMBL454070Q27134285
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006766
Npass
NPC22467
Tcmid
6227
Pub Chem
10335676
Tcmbank
TCMBANKIN038864
Etcm Ingredient
(2S)-5,7-Dimethoxy-8-formylflavanone
Itcmdb Generated
ITX-INGREDIENT-E2EA3B16295C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1
Mol Wt
312.321
Smiles
COC1=CC(=C2C(=O)CC(OC2=C1C=O)C3=CC=CC=C3)OC
Mol Log P
3.222800000000001
In Ch Ikey
FHKQMPVRIQJSEJ-AWEZNQCLSA-N
Mol2 Path
/TCM_database/2007_3d_all/06228.mol2
Reference
4721, 5038
Num Hdonors
0
Drug Likeness
0.811
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC
Canonical Smiles
COC1=CC(=C2C(=O)CC(OC2=C1C=O)C3=CC=CC=C3)OC
Herb Alias Names
CHEBI:65795(2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde(2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehydeCHEMBL454070Q27134285
Molecular Weight
312.100
Molecular Weight
312.3 g/mol
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.406
Quantitative Estimate Of Drug Likeness（Qed）
0.811