Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36410
- Core Entity Id
- 43664
- Source Entity Count
- 1
- Preferred Name
- Vexibinol
- Name En
- Pubchem Id
- 118975916
- Smiles Canonical
- CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
- Molecular Formula
- C25H28O6
- Molecular Weight
- 424.4930
- Inchikey
- QTEIROMZFSIGNG-KETROQBRSA-N
- Inchi
- InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)/C)C
- Cas Id
- 97938-30-2
- Ob Score
- 17.9358
- Mol Logp
- 5.3066
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4590
- Polar Surface Area
- 118.2200
- Molecular Volume
- 336.4800
- Alogp
- 5.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Sophoraflavanone G
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norkurarinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norkurarinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norkurarinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norkurarinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norkurarinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norkurarinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoraflavanone G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoraflavanone G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophoraflavanone g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sophoraflavanone,g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vexibinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vexibinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vexibinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sophoraflavanone,g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Vexibinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Vexibinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methylhex-4-en-1-yl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2,4-dihydroxyphenyl)-8-(5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (S-(R*,S*))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
97938-30-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
97938-30-2
Role
alias
Source
HERB_v2
Preferred
No
Name
97938-30-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:50209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:50209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL243148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL243148
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
Kushnol F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kushnol F
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17626644
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17626644
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoraflavanone G
Role
alias
Source
HERB_v2
Preferred
No
Name
Sophoraflavanone G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vexibinol
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02008850
Role
alias
Source
TCMBank
Preferred
No
Name
norkurarinone
Role
alias
Source
HERB_v2
Preferred
No
Name
norkurarinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
sophoraflavanone g
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(2,4-Dihydroxyphenyl)-5,7-Dihydroxy-8-[(2S)-2-Isopropenyl-5-Methylhex-4-Enyl]-4-Chromanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2s)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02008845
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Sophoraflavanone GNorkurarinoneSophoraflavanone GSophoraflavanone,g苦参KU SHENLightyellow Sophora(-)-Vexibinol(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chroman-4-one(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-one2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-chroman-4-one2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methylhex-4-en-1-yl)-2,3-dihydro-4H-chromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2,4-dihydroxyphenyl)-8-(5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (S-(R*,S*))-4H-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2S)-97938-30-2CHEBI:50209CHEMBL243148InChI=1/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/sKushnol FSCHEMBL17626644ZINC02008850(2R)-2-(2,4-Dihydroxyphenyl)-5,7-Dihydroxy-8-[(2S)-2-Isopropenyl-5-Methylhex-4-Enyl]-4-Chromanone(2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]chroman-4-one(2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-oneZINC02008845
Cross References
Trusted external identifiers retained for this final record.
Cas
97938-30-234981-24-3
Herb
HBIN037357HBIN044358HBIN044359HBIN047880HBIN006360
Npass
NPC223812NPC28683
Tcmid
1576120070
Tcmsp
MOL006641MOL009090MOL006631
Sym Map
SMIT08222SMIT10271SMIT16916SMIT17753SMIT19674SMIT26879SMIT08216
Tcm Id
11386113871208812089120901209112092120932394024701
Pub Chem
1189759166565899729367319899102341711995
Tcmbank
TCMBANKIN030387TCMBANKIN044101TCMBANKIN050479TCMBANKIN058757TCMBANKIN027488
Etcm Ingredient
NorkurarinoneSophoraflavanone Gsophoraflavanone,g
Itcmdb Generated
ITX-INGREDIENT-397245B6752EITX-INGREDIENT-5FE2FCAFA164ITX-INGREDIENT-66477672162DITX-INGREDIENT-79C284DA0AABITX-INGREDIENT-8D7610BE412AITX-INGREDIENT-978967113969ITX-INGREDIENT-DEC6BCB0558E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68172
Jx
2.3851
Jy
2.46012
Bic
0.6872
Cic
1.22516
Phi
7.61157
Sic
0.75031
Log D
4.959
Sc 0
30
Sc 1
31
Sc 2
44
Type
Blood ingredientsOther ingredients
Alog P
5.568
Chi 0
22.585
Chi 1
14.0058
Chi 2
13.3702
In Ch I
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-21(29)24-22(30)13-23(31-25(18)24)17-10-8-16(26)11-19(17)27/h5,7-8,10-12,23,26-29H,4,6,9,13H2,1-3H3/b15-7+/t23-/m0/s1
Mol Wt
424.4930000000002
Pmi X
170.91
Energy
42.67
Sc 3 C
12
Sc 3 P
54
Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
Zagreb
150
37 Flag
37
Chi 3 C
2.74604
Chi 3 P
9.96489
Chi V 0
17.1773
Chi V 1
9.32426
Chi V 2
7.45866
C Count
24
Kappa 1
26.2539
Kappa 2
11.7438
Kappa 3
7.25925
Mol Log P
5.3066000000000075.450700000000007
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
117.742
Chi 3 Ch
0
Dipole X
-2.95681
Dipole Y
1.45024
Dipole Z
0.00256
Iac Mean
1.38306
In Ch Ikey
QTEIROMZFSIGNG-KETROQBRSA-NXRYVAQQLDYTHCL-CMJOXMDJSA-N
Is Chiral
0
Ob Score
17.9357689217.93576917.93620.4955699620.4955720.496
Suppress
0
Tcm Name
苦参
Chi V 3 C
1.22788
Chi V 3 P
4.62763
Es Sum D O
12.649
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
1
Hbd Count
5
Iac Total
77.4516
Jurs Rasa
0.66923
Jurs Rncg
0.13313
Jurs Rncs
7.07517
Jurs Rpcg
0.26982
Jurs Rpcs
2.08543
Jurs Rpsa
0.33076
Jurs Sasa
638.794
Jurs Tasa
427.501
Jurs Tpsa
211.292
Num Atoms
30
Num Bonds
31
Num Rings
2
Shadow Xy
115.604
Shadow Xz
66.7785
Shadow Yz
34.3728
Shadow Nu
3.35403
Tcm Name2
KU SHEN
V Adj Equ
325.587
V Adj Mag
369.16
Mol2 Path
/TCM_database/2007_3d_all/15770.mol2/TCM_database/2007_3d_all/20086.mol2
Reference
1521, 27294430, 5409
Chi V 3 Ch
0
Dipole Mag
3.29331
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
50.236
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.4093
Kappa 2 Am
9.75454
Kappa 3 Am
5.82895
Num Hdonors
4
Num Chains
11
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
4.899
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.71
Es Sum Aas N
0
Es Sum D Ch2
3.939
Es Sum Dds N
0
Es Sum Ds Ch
4.318
Es Sum Dss C
1.139
Es Sum S Ch3
5.674
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-509.819
Jurs Dpsa 3
95.138
Jurs Fnsa 1
0.89904
Jurs Fnsa 2
-2.4367
Jurs Fnsa 3
-0.14111
Jurs Fpsa 1
0.10095
Jurs Fpsa 2
0.07132
Jurs Fpsa 3
0.00782
Jurs Pnsa 1
574.306
Jurs Pnsa 2
-1556.55
Jurs Pnsa 3
-90.1378
Jurs Ppsa 1
64.4875
Jurs Ppsa 3
5.00024
Jurs Wnsa 1
366.863
Jurs Wnsa 2
-994.313
Jurs Wnsa 3
-57.5795
Jurs Wpsa 1
41.1942
Jurs Wpsa 3
3.19412
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora
Admet Psa 2 D
121.378
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
5
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.195
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.178
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
5.568
Admet Ext Ppb
1.29651
Drug Likeness
0.4590.468
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
30
Rad Of Gyration
3.89375
Shadow Xyfrac
0.66849
Shadow Xzfrac
0.60575
Shadow Yzfrac
0.66666
Strain Energy
35.9
Es Count Ss Ch2
1
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
410.173
Molecular Sasa
642
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.2288
Shadow Ylength
8.99334
Shadow Zlength
5.73303
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)/C)CCC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
Molecular Savol
565.962
Molecule Weight
410.5424.53
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.93902
Admet Solubility
-4.85
Canonical Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)CCC(=CCCC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C)C
Herb Alias Names
Sophoraflavanone G97938-30-2VexibinolKushnol F(-)-Vexibinol(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-oneCHEBI:50209CHEMBL243148(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Minimized Energy
6.77
Molecular Weight
410.170424.190
Molecular Volume
336.48
Molecular Weight
410.46424.49424.5 g/mol
Molecule Formula
C25H28O6
Num Macro Chains
0
Molecular Formula
C24H26O6C25H28O6
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
220.998
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.775
Admet Ext Hepatotoxic
-3.36414
Admet Unknown Alog P98
0
Molecular Surface Area
437.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
118.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
12.9989
Fda Maximum Daily Dose (Fdamdd)
0.9170.949
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.252
Admet Ext Ppb Applicability#Mdpvalue
0.00563
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
12.4473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001698
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.2540.468