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
- 36859
- Core Entity Id
- 44167
- Source Entity Count
- 1
- Preferred Name
- Xanthohumol i
- Name En
- Pubchem Id
- 12986068
- Smiles Canonical
- CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)C=CC3=CC=C(C=C3)O)O
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- PUJSPQKGZNTZCR-RMKNXTFCSA-N
- Inchi
- InChI=1S/C21H22O6/c1-21(2,25)18-10-14-16(24)11-17(26-3)19(20(14)27-18)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
- Isomeric Smiles
- CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0769
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthohumol I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthohumol I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthohumol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthohumol i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
688360-06-7
Role
alias
Source
HERB_v2
Preferred
No
Name
688360-06-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734513
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734513
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0637566
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0637566
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-79004
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-79004
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10917
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10917
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
啤酒花PI JIU HUAEuropean Hop Female-flower(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one688360-06-7AKOS040734513CS-0637566DA-79004HY-N10917
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048448
Tcmid
22751
Pub Chem
12986068
Tcmbank
TCMBANKIN042823
Etcm Ingredient
Xanthohumol I
Itcmdb Generated
ITX-INGREDIENT-E53FA8C088A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O6/c1-21(2,25)18-10-14-16(24)11-17(26-3)19(20(14)27-18)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
Mol Wt
370.4010000000001
Mol Log P
3.076900000000002
In Ch Ikey
PUJSPQKGZNTZCR-RMKNXTFCSA-N
Tcm Name
啤酒花
Tcm Name2
PI JIU HUA
Mol2 Path
/TCM_database/2007_3d_all/22767.mol2
Reference
4789
Num Hdonors
3
Tcm Name En
European Hop Female-flower
Drug Likeness
0.553
Num Hacceptors
6
Isomeric Smiles
CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O
Canonical Smiles
CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)C=CC3=CC=C(C=C3)O)O
Herb Alias Names
688360-06-7HY-N10917AKOS040734513DA-79004CS-0637566(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular Weight
370.140
Molecular Weight
370.4 g/mol
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.553