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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14573
- Core Entity Id
- 19363
- Source Entity Count
- 1
- Preferred Name
- Cirsilineol-4'-monoglucoside
- Name En
- Pubchem Id
- 11972310
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C24H26O12
- Molecular Weight
- 506.4600
- Inchikey
- DESCMBTYIJAXJU-OPFYKBPPSA-N
- Inchi
- InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3701
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2980
- Polar Surface Area
- 173.6000
- Molecular Volume
- 384.8400
- Alogp
- 0.6730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirsilineol-4'-monoglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cirsilineol-4'-monoglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cirsilineol-4'-monoglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cirsilineol-4'-monoglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦芺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU AO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese ThistIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦芺KU AOChinese ThistIe
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020717
Npass
NPC125175
Tcmid
3742
Pub Chem
11972310
Tcmbank
TCMBANKIN033460TCMBANKIN055437
Etcm Ingredient
Cirsilineol-4'-monoglucoside
Itcmdb Generated
ITX-INGREDIENT-F855AB1DCFABITX-INGREDIENT-530C03389478
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16257
Jx
1.53343
Jy
1.64543
Bic
0.74939
Cic
1.00735
Phi
7.94233
Sic
0.80515
Log D
0.672
Sc 0
36
Sc 1
39
Sc 2
57
Alog P
0.673
Chi 0
26.1455
Chi 1
17.2303
Chi 2
15.3602
In Ch I
InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m0/s1
Mol Wt
506.4600000000002
Pmi X
341.057
Energy
53.07
Sc 3 C
15
Sc 3 P
81
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
192
Chi 3 C
2.58602
Chi 3 P
14.2233
Chi V 0
19.5744
Chi V 1
10.8095
Chi V 2
7.98948
Kappa 1
28.9941
Kappa 2
12.4531
Kappa 3
5.81435
Mol Log P
0.3700999999999984
Sc 3 Ch
0
Alog P Mr
122.255
Chi 3 Ch
0
Dipole X
-9.43052
Dipole Y
-8.83372
Dipole Z
0.23367
Iac Mean
1.51435
In Ch Ikey
DESCMBTYIJAXJU-OPFYKBPPSA-N
Is Chiral
0
Tcm Name
苦芺
Chi V 3 C
1.01629
Chi V 3 P
5.87651
Es Sum D O
12.816
Es Sum T N
0
E Adj Equ
584.266
E Adj Mag
778.949
Hba Count
7
Hbd Count
5
Iac Total
93.8901
Jurs Rasa
0.58656
Jurs Rncg
0.09164
Jurs Rncs
3.82966
Jurs Rpcg
0.09967
Jurs Rpcs
0.79442
Jurs Rpsa
0.41343
Jurs Sasa
709.06
Jurs Tasa
415.908
Jurs Tpsa
293.152
Num Atoms
36
Num Bonds
39
Num Rings
4
Shadow Xy
136.955
Shadow Xz
67.6586
Shadow Yz
38.0752
Shadow Nu
4.59045
Tcm Name2
KU AO
V Adj Equ
425.321
V Adj Mag
490.261
Mol2 Path
/TCM_database/2003_3d_all/1458.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
12.9238
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
50.022
Es Sum Ss O
32.604
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.4724
Kappa 2 Am
10.8008
Kappa 3 Am
4.87988
Num Hdonors
5
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
5.939
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.443
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.195
Es Sum Dss C
-0.373
Es Sum S Ch3
4.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
29.0441
Jurs Dpsa 3
131.306
Jurs Fnsa 1
0.47951
Jurs Fnsa 2
-2.05913
Jurs Fnsa 3
-0.1519
Jurs Fpsa 1
0.52048
Jurs Fpsa 2
1.00986
Jurs Fpsa 3
0.03328
Jurs Pnsa 1
340.008
Jurs Pnsa 2
-1460.05
Jurs Pnsa 3
-107.703
Jurs Ppsa 1
369.052
Jurs Ppsa 3
23.6027
Jurs Wnsa 1
241.086
Jurs Wnsa 2
-1035.26
Jurs Wnsa 3
-76.3681
Jurs Wpsa 1
261.68
Jurs Wpsa 3
16.7357
Num Pi Bonds
0
Tcm Name En
Chinese ThistIe
Admet Psa 2 D
174.958
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
5
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.604
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.292
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
0.673
Admet Ext Ppb
-13.321
Drug Likeness
0.298
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
26
Num Ring Bonds
23
Organic Count
36
Rad Of Gyration
4.54511
Shadow Xyfrac
0.56241
Shadow Xzfrac
0.71948
Shadow Yzfrac
0.71775
Strain Energy
45.06
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
506.142
Molecular Sasa
696.581
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.7768
Shadow Ylength
11.7203
Shadow Zlength
4.52609
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O
Molecular Savol
613.092
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.94966
Admet Solubility
-3.258
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O
Minimized Energy
8.01
Molecular Weight
506.140
Molecular Volume
384.84
Molecular Weight
506.456
Num Macro Chains
0
Molecular Formula
C24H26O12
Molecular Formula
C24H26O12
Molecular Formula
C24H26O12
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
257.183
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.829
Admet Ext Hepatotoxic
-3.52826
Admet Unknown Alog P98
0
Molecular Surface Area
485.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
173.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.369
Admet Ext Ppb Applicability#Md
13.4288
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.219
Admet Ext Ppb Applicability#Mdpvalue
0.001165
Molecular Fractional Polar Surface Area
0.357
Admet Ext Hepatotoxic Applicability#Md
10.4527
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03045
Quantitative Estimate Of Drug Likeness（Qed）
0.298