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Herb: 2Ingredient: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7964
- Core Entity Id
- 12027
- Source Entity Count
- 1
- Preferred Name
- Humulone
- Name En
- Pubchem Id
- 442911
- Smiles Canonical
- CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
- Molecular Formula
- C21H30O5
- Molecular Weight
- 362.4660
- Inchikey
- VMSLCPKYRPDHLN-OAQYLSRUSA-N
- Inchi
- InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
- Cas Id
- 23510-81-8
- Ob Score
- 0.7800
- Mol Logp
- 4.2522
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4650
- Polar Surface Area
- 94.8300
- Molecular Volume
- 324.1300
- Alogp
- 3.7500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R)-3,5,6-Trihydroxy-2-Isovaleryl-4,6-Bis(3-Methylbut-2-Enyl)Cyclohexa-2,4-Dien-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Humulone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6R)-3,5,6-Trihydroxy-2-Isovaleryl-4,6-Bis(3-Methylbut-2-Enyl)Cyclohexa-2,4-Dien-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Humulone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
humulone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-3,5,6-Trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3,5,6-Trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-1-cyclohexa-2,4-dienone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23510-81-8
Role
alias
Source
TCMBank
Preferred
No
Name
26472-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
26472-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10695
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5769
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5769
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3814665
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3814665
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulon
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulone
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC05359984
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Humulon
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Humulon
Role
alias
Source
HERB_v2
Preferred
No
Name
Hubulone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hubulone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(6R)-3,5,6-Trihydroxy-2-Isovaleryl-4,6-Bis(3-Methylbut-2-Enyl)Cyclohexa-2,4-Dien-1-One(6R)-3,5,6-Trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-1-cyclohexa-2,4-dienone2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-23510-81-826472-41-3C10695CHEBI:5769CHEMBL3814665HumulonZINC05359984alpha-HumulonHubulone
Cross References
Trusted external identifiers retained for this final record.
Cas
23510-81-826472-41-3
Hit
C0127
Herb
HBIN012768HBIN029618HBIN029591
Npass
NPC275766NPC326714
Tcmid
9677
Tcmsp
MOL007335
Sym Map
SMIT08793SMIT15790
Tcm Id
15477182901829120135228963670228933671
Pub Chem
44291154948172625
Tcmbank
TCMBANKIN032392TCMBANKIN035471TCMBANKIN056108TCMBANKIN025456
Etcm Ingredient
Humulone
Itcmdb Generated
ITX-INGREDIENT-0D080AFC5C91ITX-INGREDIENT-2B5CC49F19C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37711
Jx
3.48272
Jy
3.6021
Bic
0.67542
Cic
1.32332
Phi
7.44554
Sic
0.71846
Log D
3.07
Sc 0
26
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
3.75
Chi 0
20.2317
Chi 1
11.9123
Chi 2
11.694
In Ch I
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
Mol Wt
362.4660000000001
Pmi X
381.147
Cas Id
23510-81-8
Energy
15.16
Sc 3 C
13
Sc 3 P
47
Smiles
C1(C(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)=C(O[H])C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C(O[H])[C@@](O[H])(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C1=OCC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
Zagreb
128
Chi 3 C
2.92619
Chi 3 P
8.42043
Chi V 0
16.5115
Chi V 1
8.84652
Chi V 2
7.73251
Kappa 1
24.0385
Kappa 2
9.97229
Kappa 3
5.99728
Mol Log P
4.252200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
105.729
Chi 3 Ch
0
Dipole X
4.19457
Dipole Y
0.7742
Dipole Z
0.99216
Iac Mean
1.32422
In Ch Ikey
VMSLCPKYRPDHLN-OAQYLSRUSA-N
Is Chiral
0
Ob Score
0.780.7801120.780112075
Suppress
0
Tcm Name
啤酒花
Chi V 3 C
1.67389
Chi V 3 P
4.19558
Es Sum D O
25.42
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
2
Hbd Count
2
Iac Total
74.1569
Jurs Rasa
0.78019
Jurs Rncg
0.15949
Jurs Rncs
5.16101
Jurs Rpcg
0.23758
Jurs Rpcs
1.09026
Jurs Rpsa
0.2198
Jurs Sasa
599.018
Jurs Tasa
467.353
Jurs Tpsa
131.664
Num Atoms
26
Num Bonds
26
Num Rings
1
Shadow Xy
106.386
Shadow Xz
51.0192
Shadow Yz
49.3536
Shadow Nu
2.49645
Tcm Name2
PI JIU HUA
V Adj Equ
264.481
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3932.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.37929
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
32.064
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.2214
Kappa 2 Am
8.71162
Kappa 3 Am
5.10453
Num Hdonors
3
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.377
Es Sum Dss C
-1.192
Es Sum S Ch3
10.975
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-485.983
Jurs Dpsa 3
67.9882
Jurs Fnsa 1
0.90565
Jurs Fnsa 2
-2.12758
Jurs Fnsa 3
-0.10699
Jurs Fpsa 1
0.09434
Jurs Fpsa 2
0.08221
Jurs Fpsa 3
0.00651
Jurs Pnsa 1
542.5
Jurs Pnsa 2
-1274.45
Jurs Pnsa 3
-64.086
Jurs Ppsa 1
56.5171
Jurs Ppsa 3
3.90223
Jurs Wnsa 1
324.967
Jurs Wnsa 2
-763.42
Jurs Wnsa 3
-38.3886
Jurs Wpsa 1
33.8548
Jurs Wpsa 3
2.3375
Num Pi Bonds
0
Tcm Name En
European Hop FemaIe-fIower
Admet Psa 2 D
97.048
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.021
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.012
Es Sum Sss Nh
0
Es Sum Ssss C
-2.24
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.75
Admet Ext Ppb
-3.7927
Drug Likeness
0.465
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
8
Es Count S Ch3
6
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
6
Organic Count
26
Rad Of Gyration
2.78589
Shadow Xyfrac
0.52064
Shadow Xzfrac
0.6226
Shadow Yzfrac
0.60296
Strain Energy
9.96
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
362.209
Molecular Sasa
588.299
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3028
Shadow Ylength
14.2865
Shadow Zlength
5.72926
Admet Bbb Level
4
Isomeric Smiles
CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
Molecular Savol
507.686
Molecule Weight
362.51
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.374793
Admet Solubility
-3.475
Canonical Smiles
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
Herb Alias Names
Humulone26472-41-3alpha-HumulonHumulon(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one(6R)-3,5,6-Trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienoneCHEBI:5769CHEMBL38146652,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
Minimized Energy
5.2
Molecular Weight
362.210
Molecular Volume
324.13
Molecular Weight
362.46362.5 g/mol
Molecule Formula
C21H30O5
Num Macro Chains
0
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.419
Admet Ext Hepatotoxic
-3.18441
Admet Unknown Alog P98
0
Molecular Surface Area
420.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.3
Admet Ext Ppb Applicability#Md
9.83923
Fda Maximum Daily Dose (Fdamdd)
0.278
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.83883
Admet Ext Ppb Applicability#Mdpvalue
0.937042
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
9.21915
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.146893
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.350207
Quantitative Estimate Of Drug Likeness（Qed）
0.555