Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11732
- Core Entity Id
- 16209
- Source Entity Count
- 1
- Preferred Name
- Astragalin
- Name En
- Pubchem Id
- 5282102
- Smiles Canonical
- O=c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- JPUKWEQWGBDDQB-QSOFNFLRSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- 480-10-4
- Ob Score
- 1.0350
- Mol Logp
- -0.2445
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2790
- Polar Surface Area
- 186.3600
- Molecular Volume
- 308.3500
- Alogp
- -0.0580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferol 3-O-.Beta.-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol,3-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Astragalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astragalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astragalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O-.Beta.-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O-.beta.-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol 3-O-.beta.-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol 3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol,3-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol,3-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol,3-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
astragalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
astragalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaempferol 3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaempferol 3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西伯利亚冷杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鹤草芽;月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI BO LI YA LENG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Agrimonia pilosa;YUE JI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Siberian Fir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Glucosylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Glucosylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-10-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-10-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3-[(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-2-(4-hydroxyphenyl)-3-[(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-2-(4-hydroxyphenyl)-3-[(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-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-071476
Role
alias
Source
TCMBank
Preferred
No
Name
Astragalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Astragaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-beta-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-3-beta-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
XIAO JI-小蓟
Role
alias
Source
TCMBank
Preferred
No
Name
asragalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
asragalin
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Kaempferol-3-O-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
kaempferol-3-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaempferol-3-o-beta-d-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4',5,7-Tetrahydroxyflavone-3-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(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
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(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
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001224
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-051935
Role
alias
Source
TCMBank
Preferred
No
Name
C12249
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30200
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol 3-O-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol-3-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol-3-O-.beta.-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol-3-beta-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol-3-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol-3-o- glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111725
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000168
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163580-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL23898
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol-3-O-β-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol-3-O-β-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol-3-β-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Kaempferol 3-O-.Beta.-D-GlucopyranosideKaempferol,3-GlucosideKaempferol 3-o-beta-d-glucopyranosidekaempferol 3-glucoside旋覆花荷叶西伯利亚冷杉通草鹤草芽;月季花Inula BritannicaXI BO LI YA LENG SHANAgrimonia pilosa;YUE JI HUANelumbo nuciferaSiberian FirTetrapanax papyriferusXUAN FU HUA3-Glucosylkaempferol480-10-45-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneAIDS-071476AstragalineKaempferol 3-O-glucosideKaempferol-3-O-glucosideKaempferol-3-beta-monoglucosideXIAO JI-小蓟asragalinkaempferol-3-glucoside16.化湿药(9-9)18.驱虫药(9-9)4.利水渗湿药(27-27)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinaldampness-resolving medicinalworm-expelling medicinal1.温化寒痰药(8-8)2.利水通淋药(11-11)cold-phlegm resolving and warming medicinalwater-draining and strangury-relieving medicinalKaempferol-3-O-Beta-D-Glucoside3,4',5,7-Tetrahydroxyflavone-3-glucoside3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosideACon1_001224AIDS-051935C12249CHEBI:30200Kaempferol 3-O-beta-D-glucosideKaempferol-3-D-glucosideKaempferol-3-O-.beta.-D-glucopyranosideKaempferol-3-beta-glucopyranosideKaempferol-3-o- glucosideLMPK12111725MEGxp0_000168NCGC00163580-01SCHEMBL23898kaempferol-3-O-β-D-glucopyranosidekaempferol-3-O-β-D-glucosidekaempferol-3-β-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
480-10-4
Hit
C0935
Herb
HBIN017212HBIN031787HBIN031886HBIN031941HBIN031786HBIN031788HBIN031885HBIN031895HBIN031912HBIN031913
Npass
NPC133671
Tcmid
1935354702557034473354163555236101361853728440234
Tcmsp
MOL000561MOL007194MOL011118MOL001415MOL007228MOL008158
Sym Map
SMIT01279SMIT03127SMIT08676SMIT12054SMIT03845SMIT08705SMIT09481
Tcm Id
6542101371013816372163732023723062
Pub Chem
52821025481218
Tcmbank
TCMBANKIN015419TCMBANKIN024995TCMBANKIN038569TCMBANKIN054087TCMBANKIN057303TCMBANKIN057807TCMBANKIN057852TCMBANKIN008197TCMBANKIN058215
Etcm Ingredient
Kaempferol 3-O-.beta.-D-glucopyranosideastragalinkaempferol 3-glucosidekaempferol-3-o-beta-d-glucoside
Itcmdb Generated
ITX-INGREDIENT-1AD981F54355ITX-INGREDIENT-211746702F22ITX-INGREDIENT-21E9E7190234ITX-INGREDIENT-2417E7E271D8ITX-INGREDIENT-3552285D9052ITX-INGREDIENT-3AEA1CD365D6ITX-INGREDIENT-EAAA58B68FBDITX-INGREDIENT-FE2C1F0A502EITX-INGREDIENT-37079F677114ITX-INGREDIENT-5A197FA33FE1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.937754.05422
Jx
1.704751.70902
Jy
1.818561.82577
Bic
0.730250.74714
Cic
0.945771.01644
Phi
5.719656.20161
Sic
0.794830.81084
Log D
-1.014-1.185
Sc 0
3132
Sc 1
3435
Sc 2
5152
Type
Other ingredients
Alog P
-0.0580.113
Chi 0
22.446923.154
Chi 1
14.667615.2056
Chi 2
14.119914.3109
In Ch I
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
Mol Wt
448.3800000000001
Pmi X
570.09601.506604.857604.911610.893
Cas Id
480-10-4
Energy
41.3441.4857.1959.63
Sc 3 C
14
Sc 3 P
7072
Smiles
C1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])Oc(c([H])c(O[H])c([H])c4O[H])c4C1=OC1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[H])c([H])c4O[H])=OC1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])O[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O1C1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)Oc1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C4=O)c4c(O[H])c1[H]c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]3([H])O[H])C4=O)c4c(O[H])c1[H]
Zagreb
170174
37 Flag
37
Chi 3 C
2.632792.70183
Chi 3 P
12.303312.6046
Chi V 0
15.614316.3214
Chi V 1
9.036629.50289
Chi V 2
6.9597.28946
C Count
2021
Kappa 1
24.134925.1037
Kappa 2
10.3189.70011
Kappa 3
4.85.03472
Mol Log P
-0.2445000000000004
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.232106.165
Chi 3 Ch
0
Dipole X
1.353733.381993.393375.802585.91894
Dipole Y
-0.56934-0.752924.233664.741564.87401
Dipole Z
-0.03487-0.759421.087071.087411.0875
Iac Mean
1.532531.54224
In Ch Ikey
JPUKWEQWGBDDQB-QSOFNFLRSA-N
Is Chiral
0
Ob Score
1.0351.0354921.03549212410.1486910.1486903110.14914.026845072.772502842
Suppress
01
Tcm Name
旋覆花荷叶西伯利亚冷杉通草鹤草芽;月季花
Chi V 3 C
0.946080.98145
Chi V 3 P
4.825535.1296
Es Sum D O
13.14113.224
Es Sum T N
0
E Adj Equ
497.718513.528
E Adj Mag
680.587696.846
Hba Count
4
Hbd Count
67
Iac Total
75.569879.6919
Jurs Rasa
0.430750.448310.452240.452640.46064
Jurs Rncg
0.097210.09747
Jurs Rncs
3.999744.031274.052164.093934.11482
Jurs Rpcg
0.13170.13399
Jurs Rpcs
0.809090.841460.858850.906190.93855
Jurs Rpsa
0.539350.547350.547750.551680.56924
Jurs Sasa
587.052594.421597.074598.01601.402
Jurs Tasa
252.878268.094269.06270.026277.031
Jurs Tpsa
324.371325.361327.048329.916334.174
Num Atoms
3132
Num Bonds
3435
Num Rings
4
Shadow Xy
113.269116.541116.547116.603117.224
Shadow Xz
46.229846.309146.310347.275249.5186
Shadow Yz
45.181845.267545.323345.32445.512
Shadow Nu
3.010853.17193.178643.178853.17923
Tcm Name2
Inula BritannicaXI BO LI YA LENG SHAN
V Adj Equ
354.371368.406
V Adj Mag
413.947429.05
Mol2 Path
/TCM_database/16.化湿药(9-9)/荷叶/structure/astragalin.mol2/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/astragalin.mol2/TCM_database/2003_3d_all/709.mol2/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/astragalin.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/kaempferol 3-glucoside.mol2
Reference
2, 231, 468, 658, 660, 661, 3080, 3507, 4097, 4312, 4456, 4464, 4544, 5239, 5501, 5508, 5529
Chi V 3 Ch
0
Dipole Mag
4.509245.9315.931265.966746.03122
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
68.77169.111
Es Sum Ss O
16.08716.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.673322.6371
Kappa 2 Am
8.180998.76666
Kappa 3 Am
3.907994.13205
Num Hdonors
7
Num Chains
10
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
7.47.479
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.267-1.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.596-1.681
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
-340.07-352.412-355.034-356.997-376.924
Jurs Dpsa 3
134.766134.992135.346136.387136.525
Jurs Fnsa 1
0.782730.796430.796840.798950.82103
Jurs Fnsa 2
-3.16033-3.21565-3.21732-3.22583-3.27082
Jurs Fnsa 3
-0.20121-0.20478-0.20502-0.20622-0.21014
Jurs Fpsa 1
0.178960.201040.203150.203560.21726
Jurs Fpsa 2
0.303820.335440.338960.339650.36251
Jurs Fpsa 3
0.021660.021940.022080.022190.02325
Jurs Pnsa 1
470.736473.416476.522477.036481.988
Jurs Pnsa 2
-1900.62-1911.45-1920.14-1923.98-1926.06
Jurs Pnsa 3
-121.005-121.723-122.408-123.321-123.359
Jurs Ppsa 1
105.064120.039121.005121.488130.666
Jurs Ppsa 3
12.937913.027413.042813.204413.9879
Jurs Wnsa 1
281.409282.952283.101284.826284.965
Jurs Wnsa 2
-1127.22-1136.2-1143.04-1150-1150.56
Jurs Wnsa 3
-72.3548-72.4182-72.7724-73.0868-73.7472
Jurs Wpsa 1
61.67871.671971.927772.650878.5826
Jurs Wpsa 3
7.647757.72497.75297.896368.41233
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosa;YUE JI HUANelumbo nuciferaSiberian FirTetrapanax papyriferusXUAN FU HUA
Level1 Name
16.化湿药(9-9)18.驱虫药(9-9)4.利水渗湿药(27-27)9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)2.利水通淋药(11-11)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.7070
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.162-9.217
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-0.0570.114
Admet Ext Ppb
-17.0725-9.59461
Drug Likeness
0.279
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
0
Es Count Dss C
3
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
11
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
23
Organic Count
3132
Rad Of Gyration
3.878093.881763.885573.885633.90336
Shadow Xyfrac
0.541910.577290.581890.58784
Shadow Xzfrac
0.67890.68640.69148
Shadow Yzfrac
0.683470.692260.713660.71518
Strain Energy
38.4539.0340.4442.4542.81
Es Count Ss Ch2
01
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
434.085448.101
Molecular Sasa
580.263605.043
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.479614.562314.590314.590915.1445
Shadow Ylength
13.760513.771913.801413.8361
Shadow Zlength
4.589994.590084.591024.763574.80913
Level1 Name En
cough-suppressing and panting-calming medicinaldampness-resolving medicinalworm-expelling medicinal
Level2 Name En
cold-phlegm resolving and warming medicinalwater-draining and strangury-relieving medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
515.511536.023
Molecule Weight
432.41448.382|448.41448.41
Num Atom Classes
2930
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.19786-3.32548
Admet Solubility
-3.195-3.476
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
480-10-4AstragalineKaempferol 3-O-glucosidekaempferol-3-glucosideKaempferol 3-glucosideKaempferol-3-O-glucoside3-GlucosylkaempferolasragalinKaempferol-3-beta-monoglucoside
Minimized Energy
16.7516.8217.182.313.03
Molecular Weight
432.110448.100
Molecular Volume
308.35321.73333.05337.85338.88
Molecular Weight
432.4 g/mol434.35448.377448.38
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O10C21H20O11
Molecular Formula
C20H18O11C21H20O10C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3132
Num Explicit Bonds
3435
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1279.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
34
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.847-2.073
Admet Ext Hepatotoxic
-3.416480.669427
Admet Unknown Alog P98
0
Molecular Surface Area
383.76401.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.5120.534
Admet Ext Ppb Applicability#Md
12.303620.7316
Fda Maximum Daily Dose (Fdamdd)
0.0040.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.569112.7977
Admet Ext Ppb Applicability#Mdpvalue
00.045567
Molecular Fractional Polar Surface Area
0.4630.485
Admet Ext Hepatotoxic Applicability#Md
10.75679.9593
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000490.000831
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013050.098203
Quantitative Estimate Of Drug Likeness（Qed）
0.2790.331