Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23100
- Core Entity Id
- 28864
- Source Entity Count
- 1
- Preferred Name
- Isoxanthohumol
- Name En
- Pubchem Id
- 513197
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- YKGCBLWILMDSAV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C
- Cas Id
- 521-48-2
- Ob Score
- 56.8107
- Mol Logp
- 4.3216
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8000
- Polar Surface Area
- 75.9900
- Molecular Volume
- 293.2600
- Alogp
- 4.4560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoxanthohumol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoxanthohumol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoxanthohumol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoxanthohumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoxanthohumol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
苦参,啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN,PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora,European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Isoxanthohumol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Isoxanthohumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylsophoraflavanone B
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylsophoraflavanone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
72247-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
72247-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL492828
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL492828
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoxanthohumol(Sophora)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoxanthohumol(Sophora)
Role
alias
Source
HERB_v2
Preferred
No
Name
isoxanthohumol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-Hydroxy-2-(4-Hydroxyphenyl)-5-Methoxy-8-(3-Methylbut-2-Enyl)Chroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Isoxanthohumol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-Isoxanthohumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
70872-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4160626
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoxanthohumol (sophora)
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoxanthohumol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
X4YHZ98N7Q
Role
alias
Source
HERB_v2
Preferred
No
Name
YKGCBLWILMDSAV-SFHVURJKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-di-methylallyl)-flavanone;isoxanthohumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦参,啤酒花KU SHEN,PI JIU HUALightyellow Sophora,European Hop Female-flower(+/-)-Isoxanthohumol5-Methylsophoraflavanone B521-48-27-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one72247-79-1CHEMBL492828Isoxanthohumol(Sophora)(2S)-7-Hydroxy-2-(4-Hydroxyphenyl)-5-Methoxy-8-(3-Methylbut-2-Enyl)Chroman-4-One(-)-Isoxanthohumol(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-chromanone(2S)-Isoxanthohumol(S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one70872-29-6CHEMBL4160626Isoxanthohumol (sophora)Isoxanthohumol, (-)-X4YHZ98N7QYKGCBLWILMDSAV-SFHVURJKSA-N(2S)-7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-di-methylallyl)-flavanone;isoxanthohumol苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
521-48-270872-29-6
Hit
C0160C0811
Herb
HBIN031361HBIN006788
Npass
NPC76338NPC250242
Tcmid
11780
Tcmsp
MOL003217MOL006604
Sym Map
SMIT05332SMIT16101SMIT08196
Pub Chem
5131979928523
Tcmbank
TCMBANKIN000041TCMBANKIN054489TCMBANKIN029931TCMBANKIN054300
Etcm Ingredient
Isoxanthohumol
Itcmdb Generated
ITX-INGREDIENT-31FE1E4B0AADITX-INGREDIENT-B140CD4A9FE2ITX-INGREDIENT-3862713082A1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82525
Jx
2.02953
Jy
2.1139
Bic
0.7399
Cic
0.87518
Phi
5.34113
Sic
0.8138
Log D
4.455
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
4.456
Chi 0
18.8446
Chi 1
12.4011
Chi 2
11.4863
In Ch I
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
Mol Wt
354.402
Pmi X
343.436
Cas Id
521-48-2
Energy
38.41
Sc 3 C
10
Sc 3 P
53
Smiles
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)Cc1([H])c(OC([H])([H])[H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c1O[H]
Zagreb
136
37 Flag
37
Chi 3 C
2.0516
Chi 3 P
9.22951
Chi V 0
15.0748
Chi V 1
8.4532
Chi V 2
6.59155
C Count
21
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.71626
Mol Log P
4.321600000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.441
Chi 3 Ch
0
Dipole X
6.61521
Dipole Y
-0.91941
Dipole Z
-0.31773
Iac Mean
1.37755
In Ch Ikey
YKGCBLWILMDSAV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.8106816256.81068256.811
Suppress
1
Tcm Name
苦参,啤酒花
Admet Bbb
0.008
Chi V 3 C
0.94033
Chi V 3 P
4.43351
Es Sum D O
12.811
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
3
Hbd Count
2
Iac Total
66.1224
Jurs Rasa
0.75357
Jurs Rncg
0.16837
Jurs Rncs
8.83989
Jurs Rpcg
0.21749
Jurs Rpcs
1.52341
Jurs Rpsa
0.24642
Jurs Sasa
560.889
Jurs Tasa
422.671
Jurs Tpsa
138.219
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
102.787
Shadow Xz
42.7531
Shadow Yz
37.7983
Shadow Nu
3.51847
Tcm Name2
KU SHEN,PI JIU HUA
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4567.mol2
Reference
6, 1582, 4789
Chi V 3 Ch
0
Dipole Mag
6.68634
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
19.908
Es Sum Ss O
11.435
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4802
Kappa 2 Am
7.51452
Kappa 3 Am
3.78821
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.05
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.604
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.972
Es Sum Dss C
1.005
Es Sum S Ch3
5.403
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.338
Jurs Dpsa 3
67.0513
Jurs Fnsa 1
0.74723
Jurs Fnsa 2
-1.60177
Jurs Fnsa 3
-0.10416
Jurs Fpsa 1
0.25276
Jurs Fpsa 2
0.1983
Jurs Fpsa 3
0.01539
Jurs Pnsa 1
419.114
Jurs Pnsa 2
-898.411
Jurs Pnsa 3
-58.4183
Jurs Ppsa 1
141.776
Jurs Ppsa 3
8.63298
Jurs Wnsa 1
235.076
Jurs Wnsa 2
-503.909
Jurs Wnsa 3
-32.7662
Jurs Wpsa 1
79.5206
Jurs Wpsa 3
4.84215
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora,European Hop Female-flower
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.622
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.48
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
4.456
Admet Ext Ppb
-2.4809
Drug Likeness
0.8
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
1
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
22
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.07584
Shadow Xyfrac
0.58126
Shadow Xzfrac
0.74849
Shadow Yzfrac
0.75207
Strain Energy
34.95
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.147
Molecular Sasa
568.884
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1765
Shadow Ylength
12.4737
Shadow Zlength
4.02914
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C
Molecular Savol
499.945
Molecule Weight
354.43
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
2.75043
Admet Solubility
-4.988
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C
Herb Alias Names
521-48-2Isoxanthohumol(Sophora)7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneCHEMBL4928287-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one72247-79-17-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one(+/-)-Isoxanthohumol5-Methylsophoraflavanone B
Minimized Energy
3.46
Molecular Weight
354.150
Molecular Volume
293.26
Molecular Weight
354.396354.4
Molecule Formula
C21H22O5
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5332.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.34
Admet Ext Hepatotoxic
-2.30724
Admet Unknown Alog P98
0
Molecular Surface Area
365.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.222
Admet Ext Ppb Applicability#Md
11.1075
Fda Maximum Daily Dose (Fdamdd)
0.167
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2546
Admet Ext Ppb Applicability#Mdpvalue
0.431081
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
12.5255
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000017
Quantitative Estimate Of Drug Likeness（Qed）
0.800