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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14575
- Core Entity Id
- 19365
- Source Entity Count
- 1
- Preferred Name
- Cirsiliol-4'-monoglucoside
- Name En
- Pubchem Id
- 11972311
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC
- Molecular Formula
- C23H24O12
- Molecular Weight
- 492.4330
- Inchikey
- GLTCTFBPNQJRQT-UTMPCQRGSA-N
- Inchi
- InChI=1S/C23H24O12/c1-31-15-7-14-17(19(28)22(15)32-2)11(26)6-13(33-14)9-3-4-12(10(25)5-9)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m0/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.0671
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2720
- Polar Surface Area
- 184.6000
- Molecular Volume
- 371.4600
- Alogp
- 0.4470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirsiliol-4'-monoglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cirsiliol-4'-monoglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cirsiliol-4'-monoglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cirsiliol-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 Thistle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦芺KU AOChinese Thistle
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020719
Npass
NPC281385
Tcmid
3744
Pub Chem
11972311
Tcmbank
TCMBANKIN029528TCMBANKIN052393
Etcm Ingredient
Cirsiliol-4'-monoglucoside
Itcmdb Generated
ITX-INGREDIENT-DFA7327F5570ITX-INGREDIENT-4BC45FB8AB1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.30015
Jx
1.50396
Jy
1.61
Bic
0.77851
Cic
0.82913
Phi
7.41909
Sic
0.83835
Log D
0.445
Sc 0
35
Sc 1
38
Sc 2
56
Alog P
0.447
Chi 0
25.4384
Chi 1
16.6923
Chi 2
15.1691
In Ch I
InChI=1S/C23H24O12/c1-31-15-7-14-17(19(28)22(15)32-2)11(26)6-13(33-14)9-3-4-12(10(25)5-9)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m0/s1
Mol Wt
492.4330000000002
Pmi X
295.92
Energy
53.31
Sc 3 C
15
Sc 3 P
79
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC
Zagreb
188
Chi 3 C
2.65506
Chi 3 P
13.9061
Chi V 0
18.6134
Chi V 1
10.4207
Chi V 2
7.80635
Kappa 1
28.0194
Kappa 2
11.8067
Kappa 3
5.57859
Mol Log P
0.06710000000000077
Sc 3 Ch
0
Alog P Mr
117.486
Chi 3 Ch
0
Dipole X
-8.35585
Dipole Y
-9.90773
Dipole Z
0.49623
Iac Mean
1.525
In Ch Ikey
GLTCTFBPNQJRQT-UTMPCQRGSA-N
Is Chiral
0
Tcm Name
苦芺
Chi V 3 C
1.02192
Chi V 3 P
5.67182
Es Sum D O
12.716
Es Sum T N
0
E Adj Equ
568.259
E Adj Mag
762.424
Hba Count
6
Hbd Count
6
Iac Total
89.9754
Jurs Rasa
0.53053
Jurs Rncg
0.09139
Jurs Rncs
3.83868
Jurs Rpcg
0.10208
Jurs Rpcs
0.8383
Jurs Rpsa
0.46946
Jurs Sasa
688.34
Jurs Tasa
365.188
Jurs Tpsa
323.153
Num Atoms
35
Num Bonds
38
Num Rings
4
Shadow Xy
132.019
Shadow Xz
67.5469
Shadow Yz
34.1086
Shadow Nu
4.63942
Tcm Name2
KU AO
V Adj Equ
410.98
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/1460.mol2
Reference
6, 1771
Chi V 3 Ch
0
Dipole Mag
12.9703
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
60.089
Es Sum Ss O
26.75
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.5013
Kappa 2 Am
10.1825
Kappa 3 Am
4.65326
Num Hdonors
6
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
5.366
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.703
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.125
Es Sum Dss C
-0.51
Es Sum S Ch3
2.673
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-72.4486
Jurs Dpsa 3
139.844
Jurs Fnsa 1
0.55262
Jurs Fnsa 2
-2.37963
Jurs Fnsa 3
-0.17274
Jurs Fpsa 1
0.44737
Jurs Fpsa 2
0.8475
Jurs Fpsa 3
0.03042
Jurs Pnsa 1
380.394
Jurs Pnsa 2
-1637.99
Jurs Pnsa 3
-118.904
Jurs Ppsa 1
307.946
Jurs Ppsa 3
20.9403
Jurs Wnsa 1
261.841
Jurs Wnsa 2
-1127.5
Jurs Wnsa 3
-81.8463
Jurs Wpsa 1
211.972
Jurs Wpsa 3
14.414
Num Pi Bonds
0
Tcm Name En
Chinese Thistle
Admet Psa 2 D
186.844
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.636
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.542
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
6
Admet Alog P98
0.447
Admet Ext Ppb
-14.4386
Drug Likeness
0.272
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
2
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
24
Num Ring Bonds
23
Organic Count
35
Rad Of Gyration
4.60034
Shadow Xyfrac
0.60431
Shadow Xzfrac
0.72533
Shadow Yzfrac
0.72436
Strain Energy
45.03
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
492.127
Molecular Sasa
670.031
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.7857
Shadow Ylength
10.5101
Shadow Zlength
4.48024
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)OC
Molecular Savol
591.406
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.33352
Admet Solubility
-3.423
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC
Minimized Energy
8.28
Molecular Weight
492.130
Molecular Volume
371.46
Molecular Weight
492.429
Num Macro Chains
0
Molecular Formula
C23H24O12
Molecular Formula
C23H24O12
Molecular Formula
C23H24O12
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
35
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
286.653
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.288
Admet Ext Hepatotoxic
-3.268
Admet Unknown Alog P98
0
Molecular Surface Area
461.35
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
12
Molecular Polar Surface Area
184.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.427
Admet Ext Ppb Applicability#Md
13.1804
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6989
Admet Ext Ppb Applicability#Mdpvalue
0.002971
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
10.4976
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02703
Quantitative Estimate Of Drug Likeness（Qed）
0.272