Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10510
- Core Entity Id
- 14844
- Source Entity Count
- 1
- Preferred Name
- Alpinumisoflavone
- Name En
- Pubchem Id
- 5490139
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
- Molecular Formula
- C20H16O5
- Molecular Weight
- 336.3430
- Inchikey
- RQAMSFTXEFSBPK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0554
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpinumisoflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpinumisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpinumisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpinumisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpinumisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpinumisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coral-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
34086-50-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
34086-50-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6Q33HOF94Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
6Q33HOF94Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpinum Isoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpinum Isoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69746
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69746
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL238628
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL238628
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL571695
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL571695
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6Q33HOF94Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6Q33HOF94Z
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺桐CI TONGCoral-tree34086-50-55-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one6Q33HOF94ZAlpinum IsoflavoneCHEBI:69746CHEMBL238628SCHEMBL571695UNII-6Q33HOF94Z
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015760
Npass
NPC97716
Tcmid
993
Sym Map
SMIT22305
Pub Chem
5490139
Tcmbank
TCMBANKIN044824
Etcm Ingredient
Alpinumisoflavone
Itcmdb Generated
ITX-INGREDIENT-66A585A87EC3ITX-INGREDIENT-E5035AB667EF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
Mol Wt
336.343
Mol Log P
4.055400000000001
Version
v2
In Ch Ikey
RQAMSFTXEFSBPK-UHFFFAOYSA-N
Suppress
0
Tcm Name
刺桐
Tcm Name2
CI TONG
Mol2 Path
/TCM_database/2007_3d_all/00993.mol2
Reference
3025, 4095, 5220
Num Hdonors
2
Tcm Name En
Coral-tree
Drug Likeness
0.7
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
Herb Alias Names
34086-50-5Alpinum Isoflavone5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one6Q33HOF94ZCHEMBL238628CHEBI:697465-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-oneUNII-6Q33HOF94ZSCHEMBL571695
Molecular Weight
336.100
Molecular Weight
336.3 g/mol
Molecular Formula
C20H16O5
Molecular Formula
C20H16O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.682
Quantitative Estimate Of Drug Likeness（Qed）
0.700