IngredientID 6687
5,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimethoxyflavone
C23H24O8
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6687
- Core Entity Id
- 10611
- Source Entity Count
- 1
- Preferred Name
- 5,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimethoxyflavone
- Name En
- Pubchem Id
- 11743305
- Smiles Canonical
- CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
- Molecular Formula
- C23H24O8
- Molecular Weight
- 428.4370
- Inchikey
- OGMCIFBUEIOLEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O8/c1-11(2)14(24)9-13-8-12(6-7-16(13)28-3)21-23(30-5)20(27)18-17(31-21)10-15(25)22(29-4)19(18)26/h6-8,10,14,24-26H,1,9H2,2-5H3
- Isomeric Smiles
- CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3765
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimeth-oxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimeth-oxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Skyflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimeth-oxyflavone假连翘JIA LIAN QIAOCreeping Skyflower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011271
Tcmid
5916
Pub Chem
11743305
Tcmbank
TCMBANKIN024565TCMBANKIN030562
Etcm Ingredient
5,7-Dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimeth-oxyflavone
Itcmdb Generated
ITX-INGREDIENT-03ACD109E227ITX-INGREDIENT-328CC12FBCE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O8/c1-11(2)14(24)9-13-8-12(6-7-16(13)28-3)21-23(30-5)20(27)18-17(31-21)10-15(25)22(29-4)19(18)26/h6-8,10,14,24-26H,1,9H2,2-5H3
Mol Wt
428.4370000000002
Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
Mol Log P
3.376500000000002
In Ch Ikey
OGMCIFBUEIOLEZ-UHFFFAOYSA-N
Tcm Name
假连翘
Tcm Name2
JIA LIAN QIAO
Mol2 Path
/TCM_database/2007_3d_all/05917.mol2
Reference
4179
Num Hdonors
3
Tcm Name En
Creeping Skyflower
Drug Likeness
0.49
Num Hacceptors
8
Isomeric Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
Canonical Smiles
CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
Molecular Weight
428.150
Molecular Weight
428.4 g/mol
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.490