Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17239
- Core Entity Id
- 22330
- Source Entity Count
- 1
- Preferred Name
- Dihydroxanthohumol
- Name En
- Pubchem Id
- 10450920
- Smiles Canonical
- CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
- Molecular Formula
- C21H24O5
- Molecular Weight
- 356.4180
- Inchikey
- SVTCZHIDEDUTBH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1362
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroxanthohumol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroxanthohumol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroxanthohumol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroxanthohumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Propanone, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
102448-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
102448-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66332
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66332
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863606
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000863606
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000440746
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440746
Role
alias
Source
HERB_v2
Preferred
No
Name
a,b-Dihydroxanthohumol
Role
alias
Source
HERB_v2
Preferred
No
Name
a,b-Dihydroxanthohumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,beta-dihydroxanthohumol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,beta-dihydroxanthohumol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Propanone, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one102448-00-04,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalconeCHEBI:66332MLS000863606SMR000440746a,b-Dihydroxanthohumolalpha,beta-dihydroxanthohumol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024005
Npass
NPC13575
Tcmid
5741
Pub Chem
10450920
Tcmbank
TCMBANKIN047357
Etcm Ingredient
Dihydroxanthohumol
Itcmdb Generated
ITX-INGREDIENT-EACCBDF41661
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3
Mol Wt
356.418
Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
Mol Log P
4.136200000000004
In Ch Ikey
SVTCZHIDEDUTBH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05742.mol2
Reference
4789, 4795
Num Hdonors
3
Drug Likeness
0.513
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
Canonical Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
Herb Alias Names
alpha,beta-dihydroxanthohumol102448-00-0a,b-DihydroxanthohumolCHEBI:663324,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-oneMLS000863606SMR0004407461-Propanone, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-
Molecular Weight
356.160
Molecular Weight
356.4 g/mol
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.122
Quantitative Estimate Of Drug Likeness（Qed）
0.513