IngredientID 6650
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranyl-methyl)isoflavone
C23H22O6
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
- 6650
- Core Entity Id
- 10570
- Source Entity Count
- 1
- Preferred Name
- 5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranyl-methyl)isoflavone
- Name En
- Pubchem Id
- 129716149
- Smiles Canonical
- CC(=CCC(C1CO1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- KLSCUVUREJLSMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O6/c1-12(2)3-8-15(19-11-29-19)20-17(25)9-18-21(23(20)27)22(26)16(10-28-18)13-4-6-14(24)7-5-13/h3-7,9-10,15,19,24-25,27H,8,11H2,1-2H3
- Isomeric Smiles
- CC(=CCC(C1CO1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4155
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,4'-Trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranyl-methyl)isoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranyl-methyl)isoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranyl-methyl)isoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7,4'-Trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011218
Tcmid
21700
Pub Chem
129716149
Tcmbank
TCMBANKIN016445
Etcm Ingredient
5,7,4'-Trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Itcmdb Generated
ITX-INGREDIENT-14E4D153EDB0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O6/c1-12(2)3-8-15(19-11-29-19)20-17(25)9-18-21(23(20)27)22(26)16(10-28-18)13-4-6-14(24)7-5-13/h3-7,9-10,15,19,24-25,27H,8,11H2,1-2H3
Mol Wt
394.4230000000001
Smiles
CC(=CCC(C1CO1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C
Mol Log P
4.415500000000005
In Ch Ikey
KLSCUVUREJLSMV-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.437
Num Hacceptors
6
Isomeric Smiles
CC(=CCC(C1CO1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C
Canonical Smiles
CC(=CCC(C1CO1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C
Herb Alias Names
5,7,4'-trihydroxy-6-(3,3-dimethylallyloxiranylmethyl)isoflavone
Molecular Weight
354.110
Molecular Weight
394.4 g/mol
Molecular Formula
C20H18O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.797
Quantitative Estimate Of Drug Likeness（Qed）
0.624