Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 12Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36853
- Core Entity Id
- 44161
- Source Entity Count
- 1
- Preferred Name
- Xanthohumol
- Name En
- Pubchem Id
- 639665
- Smiles Canonical
- CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- ORXQGKIUCDPEAJ-YRNVUSSQSA-N
- Inchi
- InChI=1S/C21H22O5/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/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
- Cas Id
- 569-83-5
- Ob Score
- 1.0176
- Mol Logp
- 4.2168
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4110
- Polar Surface Area
- 86.9900
- Molecular Volume
- 297.7200
- Alogp
- 5.1650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthohumol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthohumol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthohumol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xanthohumol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
xanthohumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E/Z)-Xanthohumol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E/Z)-Xanthohumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,4'-trihydroxy-6'-methoxy-3-prenylchalcone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2-(3-methylbut-2-en-1-yl)phenolate
Role
alias
Source
TCMBank
Preferred
No
Name
569-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
569-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6754-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6754-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:134289
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:66331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66331
Role
alias
Source
HERB_v2
Preferred
No
Name
T4467YT1NT
Role
alias
Source
itcmdb_public
Preferred
No
Name
T4467YT1NT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T4467YT1NT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T4467YT1NT
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xantho-flav
Role
alias
Source
HERB_v2
Preferred
No
Name
Xantho-flav
Role
alias
Source
itcmdb_public
Preferred
No
Name
xanthohumol(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
啤酒花;苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA;KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Hop Female-flower;Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E/Z)-Xanthohumol1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one2',4,4'-trihydroxy-6'-methoxy-3-prenylchalcone3-hydroxy-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2-(3-methylbut-2-en-1-yl)phenolate569-83-56754-58-1CHEBI:134289CHEBI:66331T4467YT1NTUNII-T4467YT1NTXantho-flavxanthohumol(1-)啤酒花;苦参PI JIU HUA;KU SHENEuropean Hop Female-flower;Lightyellow Sophora
Cross References
Trusted external identifiers retained for this final record.
Cas
569-83-5
Hit
C0486
Herb
HBIN048442
Npass
NPC249606
Tcmid
22745
Tcmsp
MOL006653
Sym Map
SMIT00652
Pub Chem
639665
Tcmbank
TCMBANKIN036827TCMBANKIN050886
Drug Bank
DB15359
Etcm Ingredient
xanthohumol
Itcmdb Generated
ITX-INGREDIENT-B4D9539B466AITX-INGREDIENT-0E7283ECADAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.95453
Jx
2.38179
Jy
2.46614
Bic
0.7591
Cic
0.80035
Phi
7.21273
Sic
0.83167
Log D
5.139
Sc 0
27
Sc 1
28
Sc 2
38
Type
Other ingredients
Alog P
5.165
Chi 0
19.9743
Chi 1
12.8286
Chi 2
11.5138
In Ch I
InChI=1S/C21H22O5/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/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
Mol Wt
354.402
Pmi X
188.888
Cas Id
569-83-5
Energy
34.29
Sc 3 C
9
Sc 3 P
47
Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
Zagreb
132
37 Flag
37
Chi 3 C
1.97876
Chi 3 P
8.7918
Chi V 0
15.6912
Chi V 1
8.68472
Chi V 2
6.30371
C Count
22
Kappa 1
23.2806
Kappa 2
11.2535
Kappa 3
6.77953
Mol Log P
4.216800000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.488
Chi 3 Ch
0
Dipole X
2.26495
Dipole Y
0.26487
Dipole Z
9e-05
Iac Mean
1.36347
In Ch Ikey
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Is Chiral
0
Ob Score
1.0175839541.0175841.018
Suppress
0
Tcm Name
啤酒花;苦参
Chi V 3 C
0.84862
Chi V 3 P
3.92697
Es Sum D O
12.729
Es Sum T N
0
E Adj Equ
360.025
E Adj Mag
474.842
Hba Count
2
Hbd Count
3
Iac Total
69.5375
Jurs Rasa
0.73897
Jurs Rncg
0.15911
Jurs Rncs
8.31991
Jurs Rpcg
0.28271
Jurs Rpcs
2.18505
Jurs Rpsa
0.26102
Jurs Sasa
588.636
Jurs Tasa
434.989
Jurs Tpsa
153.648
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
110.783
Shadow Xz
53.5543
Shadow Yz
28.9523
Shadow Nu
5.49855
Tcm Name2
PI JIU HUA;KU SHEN
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/xanthohumol.mol2
Reference
6, 1582, 4789, 4795
Chi V 3 Ch
0
Dipole Mag
2.28038
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
30.187
Es Sum Ss O
5.444
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7384
Kappa 2 Am
9.39049
Kappa 3 Am
5.45084
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.73
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.889
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.764
Es Sum Dss C
0.588
Es Sum S Ch3
5.579
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-439.373
Jurs Dpsa 3
73.491
Jurs Fnsa 1
0.87321
Jurs Fnsa 2
-1.98069
Jurs Fnsa 3
-0.11501
Jurs Fpsa 1
0.12678
Jurs Fpsa 2
0.0855
Jurs Fpsa 3
0.00984
Jurs Pnsa 1
514.005
Jurs Pnsa 2
-1165.9
Jurs Pnsa 3
-67.6937
Jurs Ppsa 1
74.6316
Jurs Ppsa 3
5.79725
Jurs Wnsa 1
302.562
Jurs Wnsa 2
-686.293
Jurs Wnsa 3
-39.847
Jurs Wpsa 1
43.9309
Jurs Wpsa 3
3.41247
Num Pi Bonds
0
Tcm Name En
European Hop Female-flower;Lightyellow Sophora
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.585
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
5.165
Admet Ext Ppb
2.59443
Drug Likeness
0.411
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
3
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
24
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.56193
Shadow Xyfrac
0.57099
Shadow Xzfrac
0.8416
Shadow Yzfrac
0.82051
Strain Energy
35.11
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
368.162
Molecular Sasa
609.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7054
Shadow Ylength
10.3724
Shadow Zlength
3.40187
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
Molecular Savol
536.215
Molecule Weight
368.46
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.03243
Admet Solubility
-4.693
Canonical Smiles
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
Herb Alias Names
6754-58-1569-83-5Xantho-flav1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneUNII-T4467YT1NT(E/Z)-XanthohumolT4467YT1NT(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-oneCHEBI:66331
Minimized Energy
-0.82
Molecular Weight
354.150
Molecular Volume
297.72
Molecular Weight
354.4
Molecule Formula
C21H22O5
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.967
Admet Ext Hepatotoxic
-5.44839
Admet Unknown Alog P98
0
Molecular Surface Area
397.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
13.2833
Fda Maximum Daily Dose (Fdamdd)
0.639
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3576
Admet Ext Ppb Applicability#Mdpvalue
0.002033
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
13.24
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.411