IngredientID 2831
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-flavanone
C22H24O5
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2831
- Core Entity Id
- 6335
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-flavanone
- Name En
- Pubchem Id
- 11046839
- Smiles Canonical
- CC(=C)C(CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)O
- Molecular Formula
- C22H24O5
- Molecular Weight
- 368.4290
- Inchikey
- RKAXZSIBGORDGB-WMZOPIPTSA-N
- Inchi
- InChI=1S/C22H24O5/c1-13(2)16(23)10-15-19(25-3)12-20(26-4)21-17(24)11-18(27-22(15)21)14-8-6-5-7-9-14/h5-9,12,16,18,23H,1,10-11H2,2-4H3/t16-,18-/m0/s1
- Isomeric Smiles
- CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8898
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-flavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-flavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
水流豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIU DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poplar-leaf Argyreia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL509185
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509185
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水流豆SHUI LIU DOUPoplar-leaf Argyreia*CHEMBL509185
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006765
Npass
NPC124780
Tcmid
6245
Pub Chem
11046839
Tcmbank
TCMBANKIN011767
Etcm Ingredient
(2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-flavanone
Itcmdb Generated
ITX-INGREDIENT-05D7CF679394ITX-INGREDIENT-A236704B6171
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O5/c1-13(2)16(23)10-15-19(25-3)12-20(26-4)21-17(24)11-18(27-22(15)21)14-8-6-5-7-9-14/h5-9,12,16,18,23H,1,10-11H2,2-4H3/t16-,18-/m0/s1
Mol Wt
368.429
Mol Log P
3.889800000000003
In Ch Ikey
RKAXZSIBGORDGB-WMZOPIPTSA-N
Tcm Name
水流豆
Tcm Name2
SHUI LIU DOU
Mol2 Path
/TCM_database/2007_3d_all/06246.mol2
Reference
4721, 5038
Num Hdonors
1
Tcm Name En
Poplar-leaf Argyreia*
Drug Likeness
0.784
Num Hacceptors
5
Isomeric Smiles
CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O
Canonical Smiles
CC(=C)C(CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)O
Herb Alias Names
CHEMBL509185
Molecular Weight
368.160
Molecular Formula
C22H24O5
Molecular Formula
C22H24O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.784