Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22557
- Core Entity Id
- 28258
- Source Entity Count
- 1
- Preferred Name
- Isodispar b
- Name En
- Pubchem Id
- 6483316
- Smiles Canonical
- CC(C)CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)O
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- GKEWZBRIASMMCY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
- Isomeric Smiles
- CC(C)CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1000
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodispar B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodispar b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodispar b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isodispar b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-1-oxobutyl)-4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-1-oxobutyl)-4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-(3-methyl-butyryl)-4-phenyl-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-8-(3-methyl-butyryl)-4-phenyl-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
98192-64-4
Role
alias
Source
HERB_v2
Preferred
No
Name
98192-64-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50172747
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50172747
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL198873
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL198873
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0373938
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0373938
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10304
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10304
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-1-oxobutyl)-4-phenyl-5,7-Dihydroxy-8-(3-methyl-butyryl)-4-phenyl-chromen-2-one5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-chromen-2-one98192-64-4BDBM50172747CHEMBL198873CS-0373938HY-N10304InChI=1/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030672
Npass
NPC154217
Tcmid
11377
Pub Chem
6483316
Tcmbank
TCMBANKIN048907
Etcm Ingredient
Isodispar B
Itcmdb Generated
ITX-INGREDIENT-247E005E4FAB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
Mol Wt
338.359
Smiles
CC(C)CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)O
Mol Log P
4.100000000000006
In Ch Ikey
GKEWZBRIASMMCY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11380.mol2
Reference
5196
Num Hdonors
2
Drug Likeness
0.552
Num Hacceptors
5
Isomeric Smiles
CC(C)CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)O
Canonical Smiles
CC(C)CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)O
Herb Alias Names
CHEMBL19887398192-64-4BDBM50172747HY-N10304CS-03739385,7-Dihydroxy-8-(3-methyl-butyryl)-4-phenyl-chromen-2-one5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-chromen-2-one2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-1-oxobutyl)-4-phenyl-InChI=1/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H
Molecular Weight
338.120
Molecular Weight
338.4 g/mol
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.165
Quantitative Estimate Of Drug Likeness（Qed）
0.552