Relationship Network
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19973
- Core Entity Id
- 25380
- Source Entity Count
- 1
- Preferred Name
- Genistin
- Name En
- Pubchem Id
- 12310088
- Smiles Canonical
- C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3810
- Inchikey
- ZCOLJUOHXJRHDI-CMWLGVBASA-N
- Inchi
- InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
- Cas Id
- Ob Score
- 13.3460
- Mol Logp
- 0.0499
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3310
- Polar Surface Area
- 166.1400
- Molecular Volume
- 314.1800
- Alogp
- 0.2100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genistein 7-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Genistin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Genistein 7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genistein 7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genistein 7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genistein 7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genistein 7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genistein-7-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genistein-7-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genistin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genistin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genistin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
genistein-7-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
genistin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
genistin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
染料木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RAN LIAO MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Woadwaxen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4',5,7-Trihydroxyisoflavone 7-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
4',5,7-trihydroxyisoflavone 7-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
4-18-00-02732 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
48756_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4′,5,7-Trihydroxyisoflavone 7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
529-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
529-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
7-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
A829327
Role
alias
Source
SymMap_v2
Preferred
No
Name
A829327
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6045
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6045
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NR4T9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NR4T9
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001495
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015963363
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015963363
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz529-59-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ambotz529-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A36151937-001-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A36151937-001-01-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 0064479
Role
alias
Source
TCMBank
Preferred
No
Name
C09126
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27514
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27514
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:91655
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:91655
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1364260
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1364260
Role
alias
Source
SymMap_v2
Preferred
No
Name
G0897_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein 7-O-.beta.-D-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistein 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistein 7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein 7-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistein 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistein glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistein glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein, 7-.beta.-D-glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistein, 7-O-beta-D-Glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistein, 7-O-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein, 7-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein-7-O-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genisteol 7-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genisteol 7-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistin
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistin (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Genistin (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistine
Role
alias
Source
TCMBank
Preferred
No
Name
Genistine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistine
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Genistoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, genistein-7, .beta.-D-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glucopyranoside, genistein-7, .beta.-D-
Role
alias
Source
TCMBank
Preferred
No
Name
Glucosyl-7-genistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosyl-7-genistein
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2219H07
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2219H07
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3345H09
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3345H09
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000131
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSCI1_000131
Role
alias
Source
TCMBank
Preferred
No
Name
Isoflavone,5,7-trihydroxy-, 7-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Isoflavone,5,7-trihydroxy-, 7-D-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12050166
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050166
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050166
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12050166
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000436
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563446
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563446
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163559-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004232
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_004232
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5112
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5112
Role
alias
Source
SymMap_v2
Preferred
No
Name
Prevention 10 (soy isoflavone concentrate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Prevention 10 (soy isoflavone concentrate)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12464298
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL12464298
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL241743
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL241743
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL241743
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL241743
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000232340
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000232340
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721801
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000721801
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721801-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000721801-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST075418
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST075418
Role
alias
Source
TCMBank
Preferred
No
Name
genistein 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
genistein 7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
genistein 7-O-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
genistein 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
genistin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Genistein 7-GlucosideGenistein-7-o-glucoside染料木RAN LIAO MUCommon Woadwaxen4',5,7-Trihydroxyisoflavone 7-glucoside4',5,7-trihydroxyisoflavone 7-D-glucoside4-18-00-02732 (Beilstein Handbook Reference)48756_FLUKA4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)- (9CI)4′,5,7-Trihydroxyisoflavone 7-glucoside5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one529-59-97-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-oneA829327AC-6045AC1NR4T9ACon1_001495AKOS015963363Ambotz529-59-9BRD-A36151937-001-01-2BRN 0064479C09126CHEBI:27514CHEBI:91655CHEMBL1364260G0897_SIGMAGenistein 7-O-.beta.-D-glucosideGenistein 7-O-beta-D-glucosideGenistein glucosideGenistein, 7-.beta.-D-glucopyranosideGenistein, 7-O-beta-D-GlucopyranosideGenistein, 7-O-beta-D-glucosideGenistein, 7-beta-D-glucopyranosideGenistein-7-O-beta-D-glucopyranosideGenisteol 7-monoglucosideGenistin (8CI)GenistineGenistosideGlucopyranoside, genistein-7, .beta.-D-Glucosyl-7-genisteinHMS2219H07HMS3345H09HSCI1_000131Isoflavone,5,7-trihydroxy-, 7-D-glucosideLMPK12050166MEGxp0_000436MLS000563446NCGC00163559-01NCI60_004232NSC 5112NSC5112Prevention 10 (soy isoflavone concentrate)SCHEMBL12464298SCHEMBL241743SMR000232340SR-01000721801SR-01000721801-3ST075418genistein 7-O-glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
529-59-9
Hit
C0815
Herb
HBIN027461HBIN027467HBIN027470
Npass
NPC120612NPC197896NPC313163
Tcmid
232048281
Tcmsp
MOL000480
Sym Map
SMIT00051SMIT15517
Tcm Id
10631106321063310634129791298012981129821298312984129851457014571182251822618227182281822918230200742270222703227044135
Pub Chem
12310088442572735281377528463971317062
Tcmbank
TCMBANKIN018801TCMBANKIN039736TCMBANKIN041659
Etcm Ingredient
Genistein 7-glucosidegenistin
Itcmdb Generated
ITX-INGREDIENT-747E1BB63314ITX-INGREDIENT-BF5A3B6F8E6D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13129
Jx
1.51335
Jy
1.60906
Bic
0.76614
Cic
0.82289
Phi
5.99058
Sic
0.83389
Log D
-0.052
Sc 0
31
Sc 1
34
Sc 2
50
Type
Other ingredients
Alog P
0.21
Chi 0
22.2837
Chi 1
14.7949
Chi 2
13.7496
In Ch I
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15?,18-,19+,20?,21-/m1/s1
Mol Wt
432.3810000000001
Pmi X
214.867
Energy
35.83
Sc 3 C
13
Sc 3 P
69
Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Zagreb
168
37 Flag
37
Chi 3 C
2.41216
Chi 3 P
12.2737
Chi V 0
15.9516
Chi V 1
9.34954
Chi V 2
7.15603
C Count
21
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.94013
Mol Log P
0.04989999999999928
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.253
Chi 3 Ch
0
Dipole X
-1.68334
Dipole Y
0.90657
Dipole Z
-0.43078
Iac Mean
1.51759
In Ch Ikey
ZCOLJUOHXJRHDI-CMWLGVBASA-NZCOLJUOHXJRHDI-VVWFOWEGSA-N
Is Chiral
0
Ob Score
13.3459655713.34596613.346
Suppress
0
Tcm Name
染料木
Chi V 3 C
0.94506
Chi V 3 P
5.10929
Es Sum D O
12.872
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.47558
Jurs Rncg
0.10602
Jurs Rncs
4.22582
Jurs Rpcg
0.13633
Jurs Rpcs
1.02076
Jurs Rpsa
0.52441
Jurs Sasa
604.342
Jurs Tasa
287.416
Jurs Tpsa
316.925
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
114.833
Shadow Xz
64.0771
Shadow Yz
32.6025
Shadow Nu
4.28572
Tcm Name2
RAN LIAO MU
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/淡豆豉/structure/genistin.mol2/TCM_database/2007_3d_all/08282.mol2
Reference
6, 658, 660, 3080, 4630
Chi V 3 Ch
0
Dipole Mag
1.95986
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
58.898
Es Sum Ss O
16.232
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
4.04018
Num Hdonors
6
Num Chains
9
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
8.286
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.096
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.202
Es Sum Dss C
-0.339
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-287.942
Jurs Dpsa 3
131.615
Jurs Fnsa 1
0.73822
Jurs Fnsa 2
-2.74029
Jurs Fnsa 3
-0.1943
Jurs Fpsa 1
0.26177
Jurs Fpsa 2
0.38489
Jurs Fpsa 3
0.02348
Jurs Pnsa 1
446.142
Jurs Pnsa 2
-1656.07
Jurs Pnsa 3
-117.422
Jurs Ppsa 1
158.2
Jurs Ppsa 3
14.1934
Jurs Wnsa 1
269.622
Jurs Wnsa 2
-1000.83
Jurs Wnsa 3
-70.9628
Jurs Wpsa 1
95.6066
Jurs Wpsa 3
8.57768
Num Pi Bonds
0
Tcm Name En
Common Woadwaxen
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.623
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.436
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.21
Admet Ext Ppb
-18.8098
Drug Likeness
0.331
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.98007
Shadow Xyfrac
0.58643
Shadow Xzfrac
0.72182
Shadow Yzfrac
0.71355
Strain Energy
37.42
Es Count Ss Ch2
1
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
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.505
Shadow Ylength
10.0392
Shadow Zlength
4.55116
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
529.769
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17539
Admet Solubility
-2.579
Canonical Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Genistin529-59-9GenistineGenistosideGenisteol 7-monoglucosideGlucosyl-7-genisteinGenistein 7-O-beta-D-glucosideCHEBI:27514genistein 7-O-glucoside
Minimized Energy
-1.59
Molecular Weight
432.110
Molecular Volume
314.18
Molecular Weight
432.38432.4 g/mol
Molecule Formula
C21H20O10
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.283
Admet Ext Hepatotoxic
-1.03037
Admet Unknown Alog P98
0
Molecular Surface Area
391.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
11.9895
Fda Maximum Daily Dose (Fdamdd)
0.0080.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7046
Admet Ext Ppb Applicability#Mdpvalue
0.096926
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
10.1791
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.060167
Quantitative Estimate Of Drug Likeness（Qed）
0.331