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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42119
- Core Entity Id
- 85130
- Source Entity Count
- 1
- Preferred Name
- Hirsutrin
- Name En
- Pubchem Id
- 44259136
- Smiles Canonical
- O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3760
- Inchikey
- OVSQVDMCBVZWGM-ZVIPYZFUSA-N
- Inchi
- InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17?,18?,21+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 1.8581
- Mol Logp
- -0.3000
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 206.5900
- Molecular Volume
- 333.7300
- Alogp
- -0.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hirsutrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hirsutrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hirsutrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
老鹳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
野老鹳草 Geranium carolinianum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Geranii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Quercetin-3-O-bata-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
老鹳草野老鹳草 Geranium carolinianumHerba GeraniiQuercetin-3-O-bata-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Tcmsp
MOL000437
Sym Map
SMIT03039
Pub Chem
44259136
Tcmbank
TCMBANKIN006851TCMBANKIN007104
Etcm Ingredient
Hirsutrin
Itcmdb Generated
ITX-INGREDIENT-66CF74D34758ITX-INGREDIENT-DFE7F6541780ITX-INGREDIENT-AE9D42CB4842
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.0438
Jx
1.72672
Jy
1.84594
Bic
0.7407
Cic
1.00059
Phi
6.4133
Sic
0.80164
Log D
-1.488
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
-0.3
Chi 0
24.0242
Chi 1
15.6163
Chi 2
14.8187
Pmi X
655.221
Energy
39.37
Sc 3 C
15
Sc 3 P
75
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC(=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])Oc(c([H])c3O[H])c4c(O[H])c3[H])C4=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
180
37 Flag
37
Chi 3 C
2.81552
Chi 3 P
13.1829
Chi V 0
16.6913
Chi V 1
9.64316
Chi V 2
7.44608
C Count
21
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.859
Chi 3 Ch
0
Dipole X
2.48799
Dipole Y
4.39376
Dipole Z
0.00558
Iac Mean
1.54496
Is Chiral
0
Ob Score
1.858078251
Suppress
0
Tcm Name
老鹳草
Chi V 3 C
1.03601
Chi V 3 P
5.23771
Es Sum D O
13.246
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.40369
Jurs Rncg
0.09092
Jurs Rncs
3.91621
Jurs Rpcg
0.12399
Jurs Rpcs
0.8086
Jurs Rpsa
0.5963
Jurs Sasa
616.832
Jurs Tasa
249.014
Jurs Tpsa
367.818
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
120.684
Shadow Xz
48.2132
Shadow Yz
45.8941
Shadow Nu
3.0656
Tcm Name2
野老鹳草 Geranium carolinianum
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/老鹳草/野老鹳草 Geranium carolinianum/structure/3D/Hirsutrin.mol2
Chi V 3 Ch
0
Dipole Mag
5.04928
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
79.042
Es Sum Ss O
16.457
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.98136
Kappa 3 Am
4.2142
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
5.358
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.698
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.935
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
-345.356
Jurs Dpsa 3
149.499
Jurs Fnsa 1
0.77994
Jurs Fnsa 2
-3.37596
Jurs Fnsa 3
-0.21841
Jurs Fpsa 1
0.22005
Jurs Fpsa 2
0.39678
Jurs Fpsa 3
0.02396
Jurs Pnsa 1
481.094
Jurs Pnsa 2
-2082.39
Jurs Pnsa 3
-134.718
Jurs Ppsa 1
135.738
Jurs Ppsa 3
14.7813
Jurs Wnsa 1
296.754
Jurs Wnsa 2
-1284.49
Jurs Wnsa 3
-83.0981
Jurs Wpsa 1
83.7273
Jurs Wpsa 3
9.11759
Num Pi Bonds
0
Tcm Name En
Herba Geranii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.741
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.401
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
-0.299
Admet Ext Ppb
-19.1966
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
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.97267
Shadow Xyfrac
0.58476
Shadow Xzfrac
0.67253
Shadow Yzfrac
0.68171
Strain Energy
36.54
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
464.095
Molecular Sasa
614.679
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8246
Shadow Ylength
13.9215
Shadow Zlength
4.83579
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
4
Molecular Savol
545.155
Molecule Weight
464.41
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.59504
Admet Solubility
-3.848
Minimized Energy
2.83
Molecular Weight
464.100
Molecular Volume
333.73
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.348
Admet Ext Hepatotoxic
-4.53585
Admet Unknown Alog P98
0
Molecular Surface Area
413.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
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
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.562
Admet Ext Ppb Applicability#Md
12.2816
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4319
Admet Ext Ppb Applicability#Mdpvalue
0.048216
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
10.0371
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000108
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083048
Quantitative Estimate Of Drug Likeness（Qed）
0.229