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
- 754
- Core Entity Id
- 4031
- Source Entity Count
- 1
- Preferred Name
- Stercurensin
- Name En
- Pubchem Id
- 11778601
- Smiles Canonical
- CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=CC=C2)O
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3110
- Inchikey
- JUZVHLGKYJTCKP-CMDGGOBGSA-N
- Inchi
- InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
- Isomeric Smiles
- CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3109
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2', 4'- dihydroxy- 6'- methoxy- 3'- methylchalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',4'-dihydroxy-6'-methoxy-3'-methylchalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4'-dihydroxy-6'-methoxy-3'-methylchalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stercurensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stercurensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stercurensin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stercurensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
洋蒲桃叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG PU TAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Samalanga Syzygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4'-dihydroxy-3'-methyl-6'-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4'-dihydroxy-3'-methyl-6'-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4'-dihydroxy-6'-methoxy-3'-methylchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4'-dihydroxy-6'-methoxy-3'-methylchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
94388-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
94388-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50482873
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50482873
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70659
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70659
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1271362
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1271362
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201151943
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201151943
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL662966
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL662966
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stercurensin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stercurensin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2', 4'- dihydroxy- 6'- methoxy- 3'- methylchalcone2',4'-dihydroxy-6'-methoxy-3'-methylchalcone洋蒲桃叶YANG PU TAO YESamalanga Syzygium(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one2',4'-dihydroxy-3'-methyl-6'-methoxychalcone94388-75-7BDBM50482873CHEBI:70659CHEMBL1271362DTXSID201151943SCHEMBL662966
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004326HBIN044812
Npass
NPC150399
Tcmid
2031542419
Pub Chem
1177860173097563
Tcmbank
TCMBANKIN010298TCMBANKIN040553
Etcm Ingredient
Stercurensin
Itcmdb Generated
ITX-INGREDIENT-2D236DA09A52
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
Mol Wt
284.311
Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=CC=C2)O
Mol Log P
3.310920000000003
In Ch Ikey
JUZVHLGKYJTCKP-CMDGGOBGSA-N
Tcm Name
洋蒲桃叶
Tcm Name2
YANG PU TAO YE
Mol2 Path
/TCM_database/2007_3d_all/20331.mol2
Reference
4100
Num Hdonors
2
Tcm Name En
Samalanga Syzygium
Drug Likeness
0.667
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O
Canonical Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=CC=C2)O
Herb Alias Names
StercurensinCHEBI:7065994388-75-7CHEMBL12713622',4'-dihydroxy-3'-methyl-6'-methoxychalcone(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-oneSCHEMBL662966DTXSID201151943BDBM50482873
Molecular Weight
284.100
Molecular Weight
284.31 g/mol
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.838
Quantitative Estimate Of Drug Likeness（Qed）
0.667