IngredientID 6519
5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[beta-d-xylo-copyranosyl-(1→2)]-beta-d-glucopyranosylflavone
C10H17ClFN3O5
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
- 6519
- Core Entity Id
- 10424
- Source Entity Count
- 1
- Preferred Name
- 5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[beta-d-xylo-copyranosyl-(1→2)]-beta-d-glucopyranosylflavone
- Name En
- Pubchem Id
- 18611962
- Smiles Canonical
- CC(C(=O)O)NC(=O)C(CCC(C(C(=O)O)N)(F)Cl)N
- Molecular Formula
- C10H17ClFN3O5
- Molecular Weight
- 313.7130
- Inchikey
- CBBGXPAZNJYNHO-IMOHNHQFSA-N
- Inchi
- InChI=1S/C10H17ClFN3O5/c1-4(8(17)18)15-7(16)5(13)2-3-10(11,12)6(14)9(19)20/h4-6H,2-3,13-14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t4-,5-,6?,10?/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)O)NC(=O)[C@H](CCC(C(C(=O)O)N)(F)Cl)N
- Cas Id
- Ob Score
- Mol Logp
- -1.0003
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,4'-Dihydroxyl-6,7-dimethoxyl-8-C-[-beta-D-xylocopyranosyl-(1->2)]--beta-D-glucopyranosyl flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[beta-d-xylo-copyranosyl-(1→2)]-beta-d-glucopyranosylflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[beta-d-xylo-copyranosyl-(1→2)]-beta-d-glucopyranosylflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL10655766
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10655766
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,4'-Dihydroxyl-6,7-dimethoxyl-8-C-[-beta-D-xylocopyranosyl-(1->2)]--beta-D-glucopyranosyl flavoneSCHEMBL10655766
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011052
Tcmid
5948
Pub Chem
18611962
Etcm Ingredient
5,4'-Dihydroxyl-6,7-dimethoxyl-8-C-[-beta-D-xylocopyranosyl-(1->2)]--beta-D-glucopyranosyl flavone
Itcmdb Generated
ITX-INGREDIENT-4B5EF7E1CAB3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H17ClFN3O5/c1-4(8(17)18)15-7(16)5(13)2-3-10(11,12)6(14)9(19)20/h4-6H,2-3,13-14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t4-,5-,6?,10?/m0/s1
Mol Wt
313.713
Mol Log P
-1.000299999999998
In Ch Ikey
CBBGXPAZNJYNHO-IMOHNHQFSA-N
Num Hdonors
5
Drug Likeness
0.36
Num Hacceptors
5
Isomeric Smiles
C[C@@H](C(=O)O)NC(=O)[C@H](CCC(C(C(=O)O)N)(F)Cl)N
Canonical Smiles
CC(C(=O)O)NC(=O)C(CCC(C(C(=O)O)N)(F)Cl)N
Herb Alias Names
SCHEMBL10655766
Molecular Weight
610.190
Molecular Formula
C28H34O15
Molecular Formula
C10H17ClFN3O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.156