Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3498
- Core Entity Id
- 7073
- Source Entity Count
- 1
- Preferred Name
- 3,5,6,7,8-pentahydroxy-2-phenyl-4h-1-benzo-pyran-4-one
- Name En
- Pubchem Id
- 25087106
- Smiles Canonical
- C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- RNKSNQNKTRGJSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,6,7,8-pentahydroxy-2-phenyl-4h-1-benzo-pyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,6,7,8-pentahydroxy-2-phenyl-4h-1-benzo-pyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白芥子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI JIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5,6,7,8-PENTAHYDROXY-2-PHENYLCHROMEN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8-PENTAHYDROXY-2-PHENYLCHROMEN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
727388-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
727388-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70599436
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70599436
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80648686
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80648686
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peflavit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peflavit
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL316143
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL316143
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one白芥子BAI JIE ZIWhite Mustard Seed3,5,6,7,8-PENTAHYDROXY-2-PHENYLCHROMEN-4-ONE3,5,6,7,8-Pentahydroxy-2-phenyl-4H-chromen-4-one727388-91-2DTXCID70599436DTXSID80648686PeflavitPentahydroxyflavoneSCHEMBL316143
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007552
Tcmid
16846
Pub Chem
25087106
Tcmbank
TCMBANKIN013908TCMBANKIN014962
Etcm Ingredient
3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one
Itcmdb Generated
ITX-INGREDIENT-134707D19960ITX-INGREDIENT-C827F5E0CC38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H
Mol Wt
302.2379999999999
Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Mol Log P
1.988
In Ch Ikey
RNKSNQNKTRGJSZ-UHFFFAOYSA-N
Tcm Name
白芥子
Tcm Name2
BAI JIE ZI
Mol2 Path
/TCM_database/2007_3d_all/16859.mol2
Reference
3890
Num Hdonors
5
Tcm Name En
White Mustard Seed
Drug Likeness
0.343
Num Hacceptors
7
Isomeric Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Herb Alias Names
727388-91-23,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-oneDTXSID806486863,5,6,7,8-Pentahydroxy-2-phenyl-4H-chromen-4-onePeflavitPentahydroxyflavoneSCHEMBL3161433,5,6,7,8-PENTAHYDROXY-2-PHENYLCHROMEN-4-ONEDTXCID70599436
Molecular Weight
302.040
Molecular Weight
302.23 g/mol
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.343