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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7757
- Core Entity Id
- 11801
- Source Entity Count
- 1
- Preferred Name
- 6-methoxykaempferol 3-o-glycoside
- Name En
- Pubchem Id
- 5319460
- Smiles Canonical
- COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C22H22O12
- Molecular Weight
- 478.4060
- Inchikey
- PMKDGKVUENNUGX-OOVDEOTFSA-N
- Inchi
- InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2359
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2540
- Polar Surface Area
- 195.5900
- Molecular Volume
- 350.8800
- Alogp
- -0.0740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methoxykaempferol 3-O-glycoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxykaempferol 3-o-glycoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxykaempferol 3-o-glycoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methoxykaempferol 3-o-glycoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-3-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-3-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxykaempferol 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxykaempferol 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
63422-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
63422-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762736
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762736
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2037049
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2037049
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00979601
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00979601
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-6-methoxy-3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-6-methoxy-3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-3-yl hexopyranoside6-Methoxykaempferol 3-O-glucoside63422-27-5AKOS040762736CHEMBL2037049DTXSID00979601Kaempferol-6-methoxy-3-O-beta-D-glucoside黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012530
Npass
NPC169977
Tcmid
13975
Pub Chem
5319460
Tcmbank
TCMBANKIN021944TCMBANKIN051966
Etcm Ingredient
6-Methoxykaempferol 3-O-glycoside
Itcmdb Generated
ITX-INGREDIENT-6E55BB5E948FITX-INGREDIENT-94BD87C57B08
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.25614
Jx
1.72943
Jy
1.85253
Bic
0.77499
Cic
0.83131
Phi
6.90924
Sic
0.83659
Log D
-1.201
Sc 0
34
Sc 1
37
Sc 2
55
Alog P
-0.074
Chi 0
24.7313
Chi 1
16.1711
Chi 2
14.9013
In Ch I
InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1
Mol Wt
478.4060000000001
Pmi X
671.899
Energy
47.23
Sc 3 C
15
Sc 3 P
78
Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O
Zagreb
184
Chi 3 C
2.67265
Chi 3 P
13.6276
Chi V 0
17.6523
Chi V 1
10.0379
Chi V 2
7.60212
Kappa 1
27.046
Kappa 2
11.1709
Kappa 3
5.21761
Mol Log P
-0.2359000000000006
Sc 3 Ch
0
Alog P Mr
112.628
Chi 3 Ch
0
Dipole X
2.63181
Dipole Y
-5.71802
Dipole Z
0.26774
Iac Mean
1.5353
In Ch Ikey
PMKDGKVUENNUGX-OOVDEOTFSA-N
Is Chiral
0
Tcm Name
黄花蒿
Chi V 3 C
1.01384
Chi V 3 P
5.46634
Es Sum D O
13.437
Es Sum T N
0
E Adj Equ
552.273
E Adj Mag
745.95
Hba Count
5
Hbd Count
7
Iac Total
85.9773
Jurs Rasa
0.5112
Jurs Rncg
0.08994
Jurs Rncs
2.4672
Jurs Rpcg
0.11691
Jurs Rpcs
0.73421
Jurs Rpsa
0.48879
Jurs Sasa
622.236
Jurs Tasa
318.09
Jurs Tpsa
304.146
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
125.881
Shadow Xz
47.5095
Shadow Yz
46.1139
Shadow Nu
3.1135
Tcm Name2
HUANG HUA HAO
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/5419.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
6.3003
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
70.063
Es Sum Ss O
21.603
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.5319
Kappa 2 Am
9.57586
Kappa 3 Am
4.32119
Num Hdonors
7
Num Chains
11
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
6.447
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.135
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.735
Es Sum S Ch3
1.165
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.201
Jurs Dpsa 3
131.345
Jurs Fnsa 1
0.63435
Jurs Fnsa 2
-2.7755
Jurs Fnsa 3
-0.18231
Jurs Fpsa 1
0.36564
Jurs Fpsa 2
0.69953
Jurs Fpsa 3
0.02877
Jurs Pnsa 1
394.718
Jurs Pnsa 2
-1727.02
Jurs Pnsa 3
-113.438
Jurs Ppsa 1
227.518
Jurs Ppsa 3
17.9068
Jurs Wnsa 1
245.608
Jurs Wnsa 2
-1074.61
Jurs Wnsa 3
-70.585
Jurs Wpsa 1
141.57
Jurs Wpsa 3
11.1423
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
198.729
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.723
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.291
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
-0.074
Admet Ext Ppb
-18.2961
Drug Likeness
0.254
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
12
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
34
Rad Of Gyration
3.48561
Shadow Xyfrac
0.59515
Shadow Xzfrac
0.68524
Shadow Yzfrac
0.67881
Strain Energy
40.97
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
478.111
Molecular Sasa
641.229
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6923
Shadow Ylength
14.3958
Shadow Zlength
4.7189
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O
Molecular Savol
566.841
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27654
Admet Solubility
-3.63
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O
Herb Alias Names
63422-27-56-Methoxykaempferol 3-O-glucosideKaempferol-6-methoxy-3-O-beta-D-glucosideCHEMBL2037049DTXSID00979601AKOS0407627365,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-3-yl hexopyranoside
Minimized Energy
6.26
Molecular Weight
478.110
Molecular Volume
350.88
Molecular Weight
478.403
Num Macro Chains
0
Molecular Formula
C22H22O12
Molecular Formula
C22H22O12
Molecular Formula
C22H22O12
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
316.124
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.771
Admet Ext Hepatotoxic
-3.05291
Admet Unknown Alog P98
0
Molecular Surface Area
437.25
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
12
Molecular Polar Surface Area
195.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.492
Admet Ext Ppb Applicability#Md
12.8511
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3643
Admet Ext Ppb Applicability#Mdpvalue
0.009213
Molecular Fractional Polar Surface Area
0.447
Admet Ext Hepatotoxic Applicability#Md
10.9915
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006367
Quantitative Estimate Of Drug Likeness（Qed）
0.254