Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2510
- Core Entity Id
- 5977
- Source Entity Count
- 1
- Preferred Name
- Kushenol i
- Name En
- Pubchem Id
- 133612300
- Smiles Canonical
- C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12
- Molecular Formula
- C25H26O7
- Molecular Weight
- 438.4760
- Inchikey
- QKEDJCCCNZWOBS-SGOPFIAHSA-N
- Inchi
- InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1
- Isomeric Smiles
- CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
- Cas Id
- Ob Score
- 0.9968
- Mol Logp
- 4.5804
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3390
- Polar Surface Area
- 116.4500
- Molecular Volume
- 363.5700
- Alogp
- 5.3040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R)-2-(2,4-Dihydroxyphenyl)-3,7-Dihydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-Chromanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(2,4-Dihydroxyphenyl)-3,7-Dihydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-Chromanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kushenol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenol I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kushenol I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kushenol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenol i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kushenol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦蔘
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
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-5-methoxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-((2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-((2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
99119-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
99119-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
99119-69-4
Role
alias
Source
TCMBank
Preferred
No
Name
99119-73-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
99119-73-0
Role
alias
Source
HERB_v2
Preferred
No
Name
99119-73-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUKB6
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-071724
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946014
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032946014
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM645353
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM645353
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL243147
Role
alias
Source
TCMBank
Preferred
No
Name
DA-64799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64799
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80243958
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80243958
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80243958
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2286
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2286
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kushenol C
Role
alias
Source
TCMBank
Preferred
No
Name
Kushenol I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kushenol I
Role
alias
Source
HERB_v2
Preferred
No
Name
Kushenol N
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112514
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112514
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112514
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28270
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28270
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-338-716
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL564580
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL564580
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564580
Role
alias
Source
HERB_v2
Preferred
No
Name
ZDA11969
Role
alias
Source
HERB_v2
Preferred
No
Name
ZDA11969
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33832193
Role
alias
Source
TCMBank
Preferred
No
Name
kushenol i
Role
alias
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.
(2R,3R)-2-(2,4-Dihydroxyphenyl)-3,7-Dihydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-ChromanoneKushenol C苦参苦蔘KU SHENLightyellow SophoraSophora flavescens(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chroman-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-5-methoxy-chroman-4-one2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chromen-4-one2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]chromone2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-4-chromenone2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-((2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (2R,3R)-4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2R,3R)-4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-99119-69-499119-73-0AC1NUKB6AIDS-071724AKOS032946014BDBM645353CHEMBL243147DA-64799DTXSID80243958HY-N2286Kushenol NLMPK12112514MS-28270MolPort-039-338-716SCHEMBL564580ZDA11969ZINC338321932.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
99119-69-4
Herb
HBIN006394HBIN032385HBIN032391
Npass
NPC217149NPC299027
Tcmid
1235212358
Tcmsp
MOL006585MOL006621
Sym Map
SMIT08180SMIT08207SMIT16212SMIT16218
Pub Chem
133612300208326345481237
Tcmbank
TCMBANKIN002445TCMBANKIN008916TCMBANKIN054494TCMBANKIN058756
Etcm Ingredient
Kushenol C
Itcmdb Generated
ITX-INGREDIENT-1CDCBE7FD4B0ITX-INGREDIENT-5F7E2F5EA200ITX-INGREDIENT-71BC2FF7C7B7ITX-INGREDIENT-EA5B0D77C235
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.709864.14586
Jx
2.101542.10436
Jy
2.185142.19519
Bic
0.679530.75491
Cic
0.898531.29013
Phi
6.898717.43693
Sic
0.741970.82187
Log D
3.6514.193
Sc 0
3233
Sc 1
3435
Sc 2
5051
Type
Other ingredients
Alog P
5.3045.389
Chi 0
23.739824.4469
Chi 1
15.005815.5438
Chi 2
14.483514.6745
In Ch I
InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24+,26-/m1/s1
Mol Wt
438.4760000000002454.5190000000002
Pmi X
394.911450.472
Energy
50.3374.74
Sc 3 C
14
Sc 3 P
6668
Smiles
C([H])([H])([H])\C(=C([H])\C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])c1c(OC(c2c([H])c([H])c(O[H])c([H])c2O[H])=C(O[H])C3=O)c3c(OC([H])([H])[H])c([H])c1O[H])\C([H])([H])[H]CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)Cc1(O[H])c(C([H])([H])\C(\C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(c2c(O[H])c([H])c(O[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
168172
37 Flag
37
Chi 3 C
2.875332.94437
Chi 3 P
11.512311.855
Chi V 0
18.353519.099
Chi V 1
10.053410.4438
Chi V 2
8.173798.35557
C Count
25
Kappa 1
26.602127.5853
Kappa 2
11.1611.8231
Kappa 3
5.991736.22837
Mol Log P
4.5804000000000055.079100000000007
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
123.154127.117
Chi 3 Ch
0
Dipole X
-6.58957-9.31563
Dipole Y
-4.551092.63198
Dipole Z
-0.062870.10541
Iac Mean
1.398461.4104
In Ch Ikey
QKEDJCCCNZWOBS-SGOPFIAHSA-NWAAPHYJTKSTXSX-CQSZACIVSA-N
Is Chiral
0
Ob Score
0.9968325710.9968330.9974.4256085764.4256094.426
Suppress
01
Tcm Name
苦参苦蔘
Chi V 3 C
1.331741.36391
Chi V 3 P
5.281175.58981
Es Sum D O
12.91513.148
Es Sum T N
0
E Adj Equ
490.948506.637
E Adj Mag
664.386680.587
Hba Count
23
Hbd Count
45
Iac Total
81.803685.3061
Jurs Rasa
0.683660.73364
Jurs Rncg
0.120770.1219
Jurs Rncs
6.288896.3218
Jurs Rpcg
0.200560.20837
Jurs Rpcs
1.404811.40915
Jurs Rpsa
0.266350.31633
Jurs Sasa
641.21653.823
Jurs Tasa
438.37479.671
Jurs Tpsa
174.152202.84
Num Atoms
3233
Num Bonds
3435
Num Rings
3
Shadow Xy
127.816129.894
Shadow Xz
54.684658.7765
Shadow Yz
35.888143.7778
Shadow Nu
3.848074.64434
Tcm Name2
KU SHEN
V Adj Equ
360.824374.836
V Adj Mag
413.947429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kushenol c.mol2/TCM_database/2003_3d_all/4770.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
10.36817.09653
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
41.29151.147
Es Sum Ss O
11.2395.829
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.746824.7269
Kappa 2 Am
9.296349.92516
Kappa 3 Am
4.810285.03887
Num Hdonors
45
Num Chains
11
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
4.6415
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.262-1.542
Es Sum Aas N
0
Es Sum D Ch2
04.065
Es Sum Dds N
0
Es Sum Ds Ch
2.0452.073
Es Sum Dss C
0.2661.089
Es Sum S Ch3
7.2277.841
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.966-491.464
Jurs Dpsa 3
82.848189.2973
Jurs Fnsa 1
0.78980.88323
Jurs Fnsa 2
-2.35971-2.6143
Jurs Fnsa 3
-0.11136-0.12769
Jurs Fpsa 1
0.116760.21019
Jurs Fpsa 2
0.125080.23393
Jurs Fpsa 3
0.011570.01535
Jurs Pnsa 1
516.395566.337
Jurs Pnsa 2
-1542.83-1676.31
Jurs Pnsa 3
-72.8075-81.876
Jurs Ppsa 1
137.42874.8731
Jurs Ppsa 3
10.04067.42131
Jurs Wnsa 1
337.631363.141
Jurs Wnsa 2
-1008.74-1074.87
Jurs Wnsa 3
-47.6033-52.4997
Jurs Wpsa 1
48.009489.8539
Jurs Wpsa 3
4.758626.56477
Num Pi Bonds
0
Tcm Name En
Lightyellow SophoraSophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
118.422130.308
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
45
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.8640.998
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.050
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
45
Admet Alog P98
5.3045.389
Admet Ext Ppb
-0.118361-0.120992
Drug Likeness
0.3390.453
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
01
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
56
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
2628
Num Ring Bonds
17
Organic Count
3233
Rad Of Gyration
3.498323.6514
Shadow Xyfrac
0.548110.58919
Shadow Xzfrac
0.691840.77032
Shadow Yzfrac
0.710850.76833
Strain Energy
42.4466.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
01
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
438.168452.184
Molecular Sasa
657.415680.841
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.080818.1575
Shadow Ylength
11.947313.1068
Shadow Zlength
3.909594.69866
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)CCC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
Molecular Savol
577.66597.353
Molecule Weight
438.51454.56
Num Atom Classes
3032
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.108414-1.65349
Admet Solubility
-5.511-5.553
Canonical Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)CCC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
Herb Alias Names
Kushenol IKushenolI99119-69-4DTXSID80243958(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-oneHY-N2286AKOS032946014DA-64799MS-28270
Minimized Energy
7.898.48
Molecular Weight
438.170
Molecular Volume
363.57374.21
Molecular Weight
438.47438.5 g/mol452.496454.56
Molecule Formula
C25H26O7C25H28O7|C26H30O7
Num Macro Chains
0
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7C26H28O7
Molecular Formula
C25H26O7C26H30O7
Num Rotatable Bonds
67
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3233
Num Explicit Bonds
3435
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8180.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
57
Molecular Polar Sasa
197.558227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.404-5.138
Admet Ext Hepatotoxic
-2.862661.00489
Admet Unknown Alog P98
0
Molecular Surface Area
451.51471.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
45
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.290.345
Admet Ext Ppb Applicability#Md
12.102213.772
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.206815.1234
Admet Ext Ppb Applicability#Mdpvalue
0.0002850.074935
Molecular Fractional Polar Surface Area
0.2470.282
Admet Ext Hepatotoxic Applicability#Md
11.608812.8118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000010.014965
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000040.00075
Quantitative Estimate Of Drug Likeness（Qed）
0.345