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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23985
- Core Entity Id
- 29844
- Source Entity Count
- 1
- Preferred Name
- Kushenol o
- Name En
- Pubchem Id
- 44257224
- Smiles Canonical
- COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1
- Molecular Formula
- C27H30O13
- Molecular Weight
- 562.5240
- Inchikey
- YKLQOTMQENGJJX-MDTXFADZSA-N
- Inchi
- InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O)O
- Cas Id
- Ob Score
- 42.4050
- Mol Logp
- -0.8894
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2080
- Polar Surface Area
- 134.9100
- Molecular Volume
- 302.8600
- Alogp
- 0.8490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kushenol O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenol o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenol o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kushenol o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kushenol o
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
102390-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
102390-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
102390-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192934
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192934
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-74838
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-74838
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92756
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92756
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin 7-O-xylosyl-(1->6)-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formononetin 7-O-xylosyl-(1->6)-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin 7-O-xylosyl-(1->6)-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
KushenolO
Role
alias
Source
itcmdb_public
Preferred
No
Name
KushenolO
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050025
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050025
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050025
Role
alias
Source
itcmdb_public
Preferred
No
Name
kushenol o
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
Name
7-hydroxy-4'-methoxyisoflavone; 7-o-[beta-d-xylopyranosyl-(1→6)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
苦蔘Sophora flavescens102390-91-03-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneCHEBI:192934DA-74838F92756Formononetin 7-O-xylosyl-(1->6)-glucosideKushenolOLMPK120500252.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal7-hydroxy-4'-methoxyisoflavone; 7-o-[beta-d-xylopyranosyl-(1→6)-beta-d-glucopyranoside]
Cross References
Trusted external identifiers retained for this final record.
Cas
102390-91-0
Herb
HBIN032398HBIN013237
Npass
NPC158558
Tcmid
12364
Tcmsp
MOL006622
Sym Map
SMIT08208SMIT16224
Tcm Id
7451
Pub Chem
44257224
Tcmbank
TCMBANKIN039616TCMBANKIN026906
Etcm Ingredient
kushenol o
Itcmdb Generated
ITX-INGREDIENT-4BAD3CF7B43B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8314
Jx
1.45456
Jy
1.54566
Bic
0.71514
Cic
1.07548
Phi
5.78028
Sic
0.78082
Log D
0.849
Sc 0
30
Sc 1
33
Sc 2
48
Alog P
0.849
Chi 0
21.4135
Chi 1
14.3842
Chi 2
13.1785
In Ch I
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1
Mol Wt
562.5240000000003
Pmi X
123.253
Energy
56.64
Sc 3 C
12
Sc 3 P
66
Smiles
c1(O[C@]([H])(O[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC([H])=C(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])C4=O)c4c([H])c1[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.18591
Chi 3 P
12.056
Chi V 0
15.8356
Chi V 1
9.13175
Chi V 2
6.84963
C Count
21
Kappa 1
23.168
Kappa 2
9.86805
Kappa 3
4.8595
Mol Log P
-0.8893999999999997
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.396
Chi 3 Ch
0
Dipole X
1.10016
Dipole Y
3.10389
Dipole Z
-0.87275
Iac Mean
1.49972
In Ch Ikey
YKLQOTMQENGJJX-MDTXFADZSA-N
Is Chiral
0
Ob Score
42.40542.40528642.40528633
Suppress
1
Tcm Name
苦蔘
Chi V 3 C
0.84832
Chi V 3 P
4.94371
Es Sum D O
12.868
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
5
Hbd Count
3
Iac Total
74.9862
Jurs Rasa
0.56612
Jurs Rncg
0.11517
Jurs Rncs
5.05982
Jurs Rpcg
0.1394
Jurs Rpcs
1.01007
Jurs Rpsa
0.43387
Jurs Sasa
604.536
Jurs Tasa
342.243
Jurs Tpsa
262.294
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.443
Shadow Xz
67.111
Shadow Yz
26.6243
Shadow Nu
4.55629
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kushenol o.mol2
Chi V 3 Ch
0
Dipole Mag
3.40678
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
38.875
Es Sum Ss O
21.169
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7887
Kappa 2 Am
8.34148
Kappa 3 Am
3.96133
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.379
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.063
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.339
Es Sum Dss C
0.139
Es Sum S Ch3
1.555
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.84
Jurs Dpsa 3
114.066
Jurs Fnsa 1
0.6628
Jurs Fnsa 2
-2.2286
Jurs Fnsa 3
-0.16384
Jurs Fpsa 1
0.33719
Jurs Fpsa 2
0.47849
Jurs Fpsa 3
0.02485
Jurs Pnsa 1
400.688
Jurs Pnsa 2
-1347.26
Jurs Pnsa 3
-99.0431
Jurs Ppsa 1
203.848
Jurs Ppsa 3
15.023
Jurs Wnsa 1
242.231
Jurs Wnsa 2
-814.47
Jurs Wnsa 3
-59.8752
Jurs Wpsa 1
123.234
Jurs Wpsa 3
9.08194
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
136.283
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.058
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.849
Admet Ext Ppb
-6.91311
Drug Likeness
0.208
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
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
13
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
30
Rad Of Gyration
4.15472
Shadow Xyfrac
0.67095
Shadow Xzfrac
0.69937
Shadow Yzfrac
0.73695
Strain Energy
44.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.111
Molecular Sasa
589.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.9096
Shadow Ylength
7.8723
Shadow Zlength
4.58917
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O)O
Molecular Savol
521.811
Molecule Weight
562.57
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.59782
Admet Solubility
-2.581
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Herb Alias Names
102390-91-0Formononetin 7-O-xylosyl-(1->6)-glucoside3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneKushenolOCHEBI:192934LMPK12050025DA-74838F92756
Minimized Energy
12.63
Molecular Weight
416.110
Molecular Volume
302.86
Molecular Weight
416.378
Molecule Formula
C27H30O13
Num Macro Chains
0
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C27H30O13
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8208.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.567
Admet Ext Hepatotoxic
3.55903
Admet Unknown Alog P98
0
Molecular Surface Area
385.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.355
Admet Ext Ppb Applicability#Md
19.7925
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7149
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
10.1727
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000594
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.06107
Quantitative Estimate Of Drug Likeness（Qed）
0.482