Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25051
- Core Entity Id
- 31039
- Source Entity Count
- 1
- Preferred Name
- Lupulone
- Name En
- Pubchem Id
- 68051
- Smiles Canonical
- CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
- Molecular Formula
- C26H38O4
- Molecular Weight
- 414.5860
- Inchikey
- LSDULPZJLTZEFD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
- Isomeric Smiles
- CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
- Cas Id
- 468-28-0
- Ob Score
- 4.5720
- Mol Logp
- 6.8638
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupulone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lupulone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupulone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lupulone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lupulone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-
Role
alias
Source
TCMBank
Preferred
No
Name
468-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
468-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
Role
alias
Source
TCMBank
Preferred
No
Name
B'' -Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
B'' -Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:134343
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-405-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-405-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupolon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupolon
Role
alias
Source
HERB_v2
Preferred
No
Name
Lupulon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupulon
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Bitter acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Bitter acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Lupulic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Lupulic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
lupulone(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
啤酒花;葎草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA;LV CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Hop Female-flower;Japanese Hop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-468-28-05-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olateB'' -AcidCHEBI:134343EINECS 207-405-3LupolonLupulonbeta-Bitter acidbeta-Lupulic acidlupulone(1-)啤酒花;葎草PI JIU HUA;LV CAOEuropean Hop Female-flower;Japanese Hop
Cross References
Trusted external identifiers retained for this final record.
Cas
468-28-0
Hit
C1121
Herb
HBIN033770
Npass
NPC226867
Tcmid
13102
Tcmsp
MOL007337
Sym Map
SMIT00264
Tcm Id
23248232492862
Pub Chem
68051
Tcmbank
TCMBANKIN016991TCMBANKIN050885
Etcm Ingredient
Lupulone
Itcmdb Generated
ITX-INGREDIENT-C4B583ED1B4FITX-INGREDIENT-D29CF6E0010E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
Mol Wt
414.5860000000002
Cas Id
468-28-0
Smiles
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Mol Log P
6.863800000000007
Version
v1,v2
In Ch Ikey
LSDULPZJLTZEFD-UHFFFAOYSA-N
Ob Score
4.5724.5723345554.572335
Suppress
0
Tcm Name
啤酒花;葎草
Tcm Name2
PI JIU HUA;LV CAO
Mol2 Path
/TCM_database/2003_3d_all/5007.mol2
Reference
4, 6, 661, 4795
Num Hdonors
2
Tcm Name En
European Hop Female-flower;Japanese Hop
Drug Likeness
0.319
Num Hacceptors
4
Isomeric Smiles
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Molecule Weight
414.64
Canonical Smiles
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Herb Alias Names
Lupulon468-28-0beta-Lupulic acidbeta-Bitter acidB'' -AcidLupolonEINECS 207-405-3.beta.-Bitter acid.beta.-Lupulic acid
Molecular Weight
414.280
Molecular Weight
414.58
Molecule Formula
C26H38O4
Molecular Formula
C26H38O4
Molecular Formula
C26H38O4
Molecular Formula
C26H38O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.363