ITCMDBv1
IngredientID 8522

Kaempferol 7-O-α-L-rhamnopyranoside

C21H20O10

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8522
Core Entity Id
12642
Source Entity Count
1
Preferred Name
Kaempferol-7-rhamnoside
Name En
Kaempferol 7-O-α-L-rhamnopyranoside
Pubchem Id
25079965
Smiles Canonical
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C21H20O10
Molecular Weight
432.3810
Inchikey
HQNOUCSPWAGQND-GKLNBGJFSA-N
Inchi
InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Cas Id
20196-89-8
Ob Score
22.1390
Mol Logp
0.7831
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.3480
Polar Surface Area
166.1400
Molecular Volume
317.6100
Alogp
0.8310

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Kaempferol 7-O-Alpha-L-Rhamnopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-o-alpha-l-rhamnopyranosyl-kaempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-alpha-l-rhamnopyranosyl-kaempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol 7-O-Alpha-L-Rhamnopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 7-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol 7-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-7-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-7-o-alpha-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-7-o-alpha-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-7-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-7-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-7-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kaempferol 7-o-alpha-l-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaempferol 7-o-alpha-l-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaempferol-7-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白饭豆;紫花景天;大花红景天;南蛇藤叶;土荆芥;骨节草;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium;Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20196-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
20196-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
79YJI9GIF1
Role
alias
Source
HERB_v2
Preferred
No
Name
79YJI9GIF1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-Rhamnoisorobin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpha-Rhamnoisorobin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1289337
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1289337
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 7-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-7-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-7-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-7-o-alpha-l-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-7-o-alpha-l-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol-7-o-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Kaempferol-7-O-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
kaempferol-7-O-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Kaempferol 7-O-Alpha-L-Rhamnopyranoside7-o-alpha-l-rhamnopyranosyl-kaempferolKaempferol-7-o-alpha-l-rhamnoside柴胡白饭豆;紫花景天;大花红景天;南蛇藤叶;土荆芥;骨节草;BAI FAN DOUBupleurum scorzonerifolium;Bupleurum chinenseKidney BeanRadix Bupleuri20196-89-83,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-79YJI9GIF1Alpha-RhamnoisorobinCHEMBL1289337Kaempferol 7-O-rhamnosidekaempferol-7-o-rhamnoside1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
20196-89-8
Herb
HBIN013377HBIN031952HBIN031953HBIN031954HBIN031960HBIN031959
Npass
NPC108831
Tcmid
120793589036100
Tcmsp
MOL004675MOL004676MOL006176MOL008436MOL010129MOL011477
Sym Map
SMIT01124SMIT01151SMIT06553SMIT11199SMIT12363
Pub Chem
25079965
Tcmbank
TCMBANKIN028490TCMBANKIN050522TCMBANKIN053941TCMBANKIN060166
Etcm Ingredient
Kaempferol-7-rhamnosidekaempferol 7-o-alpha-l-rhamnopyranosidekaempferol 7-O-rhamnosidekaempferol-7-O-rhamnoside
Itcmdb Generated
ITX-INGREDIENT-3BCFA3A26595ITX-INGREDIENT-569D78BA5807ITX-INGREDIENT-6E069664D39BITX-INGREDIENT-F7689FA7C758ITX-INGREDIENT-04433AF21B85ITX-INGREDIENT-C5FF4076B072

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.06678
Jx
1.5754
Jy
1.67563
Bic
0.75418
Cic
0.88741
Phi
5.74604
Sic
0.82087
Log D
-0.314
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
0.831
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.076
In Ch I
InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
Mol Wt
432.381
Pmi X
196.845415.283
Cas Id
20196-89-8
Energy
59.6266.16
Sc 3 C
14
Sc 3 P
70
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c([H])c(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)c([H])c3O[H])=O)O[H]c1([H])c(O[H])c(C(=O)C(O[H])=C(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])C([H])([H])[H]
Zagreb
170
37 Flag
37
Chi 3 C
2.67364
Chi 3 P
12.5058
Chi V 0
16.1671
Chi V 1
9.35577
Chi V 2
7.27054
C Count
21
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
0.7830999999999997
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.621
Chi 3 Ch
0
Dipole X
-0.28034-5.77196
Dipole Y
1.181164.64579
Dipole Z
-0.151271.70618
Iac Mean
1.51759
In Ch Ikey
HQNOUCSPWAGQND-GKLNBGJFSA-N
Is Chiral
0
Ob Score
22.13928.8768621728.87686217;2.2673157258.6799.4445006329.4445019.445
Suppress
0
Tcm Name
柴胡白饭豆;紫花景天;大花红景天;南蛇藤叶;土荆芥;骨节草;
Chi V 3 C
1.01968
Chi V 3 P
5.11422
Es Sum D O
12.599
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.476270.49729
Jurs Rncg
0.10522
Jurs Rncs
4.44223
Jurs Rpcg
0.14233
Jurs Rpcs
0.89381.06569
Jurs Rpsa
0.50270.52372
Jurs Sasa
607.581612.091
Jurs Tasa
291.522302.149
Jurs Tpsa
305.432320.568
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
112.365113.517
Shadow Xz
56.288464.8119
Shadow Yz
33.562939.5202
Shadow Nu
3.492933.55731
Tcm Name2
BAI FAN DOUBupleurum scorzonerifolium;Bupleurum chinense
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)/柴胡/Structure/Bupleurum scorzonerifolium/kaempferol-7-rhamnoside.mol2;/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/kaempferol-7-rhamnoside.mol2/TCM_database/2003_3d_all/4667.mol2
Reference
6, 900
Chi V 3 Ch
0
Dipole Mag
2.093987.41091
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
59.847
Es Sum Ss O
16.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.20416
Kappa 3 Am
3.92134
Num Hdonors
6
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
7.866
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.742
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.788
Es Sum S Ch3
1.485
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.556-375.233
Jurs Dpsa 3
124.993129.28
Jurs Fnsa 1
0.791260.80879
Jurs Fnsa 2
-2.9145-2.97907
Jurs Fnsa 3
-0.1858-0.19275
Jurs Fpsa 1
0.19120.20873
Jurs Fpsa 2
0.299840.32734
Jurs Fpsa 3
0.018460.01993
Jurs Pnsa 1
484.323491.407
Jurs Pnsa 2
-1783.93-1810.03
Jurs Pnsa 3
-112.884-117.977
Jurs Ppsa 1
116.174127.767
Jurs Ppsa 3
11.303412.1091
Jurs Wnsa 1
296.45298.57
Jurs Wnsa 2
-1091.93-1099.74
Jurs Wnsa 3
-68.5859-72.2125
Jurs Wpsa 1
70.585278.2052
Jurs Wpsa 3
6.918687.35727
Num Pi Bonds
0
Tcm Name En
Kidney BeanRadix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.617
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
0.831
Admet Ext Ppb
-12.6581
Drug Likeness
0.348
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
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.765973.96722
Shadow Xyfrac
0.548570.605
Shadow Xzfrac
0.591990.69904
Shadow Yzfrac
0.642850.66709
Strain Energy
39.7349.22
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
432.106
Molecular Sasa
590.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.770719.7347
Shadow Ylength
12.33879.41102
Shadow Zlength
4.801325.54764
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Molecular Savol
522.291
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.52201
Admet Solubility
-3.277
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Minimized Energy
16.9419.89
Molecular Weight
432.110
Molecular Volume
317.61321.73
Molecular Weight
432.377432.378432.38
Molecule Formula
C21H20O10
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.591
Admet Ext Hepatotoxic
2.94371
Admet Unknown Alog P98
0
Molecular Surface Area
392.09
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
0.465
Admet Ext Ppb Applicability#Md
13.5647
Fda Maximum Daily Dose (Fdamdd)
0.0110.020
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.645
Admet Ext Ppb Applicability#Mdpvalue
0.000678
Molecular Fractional Polar Surface Area
0.423
Admet Ext Hepatotoxic Applicability#Md
11.6456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000653
Quantitative Estimate Of Drug Likeness（Qed）
0.348