Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18271
- Core Entity Id
- 23486
- Source Entity Count
- 1
- Preferred Name
- Epimedokoreanin b
- Name En
- Pubchem Id
- 21147600
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- QLZMBCVLWOJASJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2998
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epimedokoreanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedokoreanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epimedokoreanin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
epimedokoreanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
161068-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
161068-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761686
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761686
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50421800
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50421800
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5266270
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5266270
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3831
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3831
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110727
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110727
Role
alias
Source
itcmdb_public
Preferred
No
Name
epimedokoreanin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
161068-53-72-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-AKOS040761686BDBM50421800CHEMBL5266270HY-N3831LMPK12110727
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025377
Tcmid
38327
Tcm Id
4594
Pub Chem
21147600
Tcmbank
TCMBANKIN000232
Etcm Ingredient
epimedokoreanin B
Itcmdb Generated
ITX-INGREDIENT-9BE6A1813BA5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
Mol Wt
422.4770000000001
Smiles
CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Mol Log P
5.299800000000007
In Ch Ikey
QLZMBCVLWOJASJ-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.328
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Herb Alias Names
161068-53-72-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-oneCHEMBL52662704H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-2-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-oneHY-N3831BDBM50421800LMPK12110727AKOS040761686
Molecular Weight
422.170
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.321