ITCMDBv1
IngredientID 35069

Thalictiin

C21H20O10

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35069
Core Entity Id
42165
Source Entity Count
1
Preferred Name
Thalictiin
Name En
Pubchem Id
5464455
Smiles Canonical
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula
C21H20O10
Molecular Weight
432.3810
Inchikey
KMOUJOKENFFTPU-OBJCFNGXSA-N
Inchi
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.0499
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3310
Polar Surface Area
166.1400
Molecular Volume
316.9300
Alogp
0.4800

Names

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

Name
Thalictiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalictiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thalictiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23598-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
23598-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenin, 7-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenin, 7-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-208379
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-208379
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487995
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487995
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60946399
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60946399
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00163513-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00163513-01
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22680187
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22680187
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002285
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-05000002285
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002285-2
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002285-2
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

23598-21-2Apigenin, 7-beta-D-galactopyranosideCCG-208379CHEMBL487995DTXSID60946399NCGC00163513-01SCHEMBL22680187SR-05000002285SR-05000002285-2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046177
Npass
NPC29763
Tcmid
32051
Pub Chem
5464455
Tcmbank
TCMBANKIN044788

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.19581
Jx
1.53252
Jy
1.62978
Bic
0.7781
Cic
0.75838
Phi
5.99058
Sic
0.84692
Log D
0.038
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.48
Chi 0
22.2837
Chi 1
14.7781
Chi 2
13.858
In Ch I
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1
Mol Wt
432.3810000000001
Pmi X
210.725
Energy
42.72
Sc 3 C
13
Sc 3 P
68
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Zagreb
168
Chi 3 C
2.48599
Chi 3 P
12.1187
Chi V 0
15.9516
Chi V 1
9.35664
Chi V 2
7.15243
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
5.0865
Mol Log P
0.04990000000000017
Sc 3 Ch
0
Alog P Mr
104.559
Chi 3 Ch
0
Dipole X
-1.08798
Dipole Y
1.25509
Dipole Z
0.02802
Iac Mean
1.51759
In Ch Ikey
KMOUJOKENFFTPU-OBJCFNGXSA-N
Is Chiral
0
Chi V 3 C
0.93971
Chi V 3 P
5.03588
Es Sum D O
12.511
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.49114
Jurs Rncg
0.10668
Jurs Rncs
5.46386
Jurs Rpcg
0.13158
Jurs Rpcs
0.92166
Jurs Rpsa
0.50885
Jurs Sasa
615.686
Jurs Tasa
302.391
Jurs Tpsa
313.295
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.033
Shadow Xz
63.8748
Shadow Yz
32.359
Shadow Nu
4.67605
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8363.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.66124
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
58.9
Es Sum Ss O
16.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
4.16451
Num Hdonors
6
Num Chains
9
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
8.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.057
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.2
Es Sum Dss C
-0.331
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
-261.609
Jurs Dpsa 3
131.206
Jurs Fnsa 1
0.71245
Jurs Fnsa 2
-2.62821
Jurs Fnsa 3
-0.19106
Jurs Fpsa 1
0.28754
Jurs Fpsa 2
0.42237
Jurs Fpsa 3
0.02205
Jurs Pnsa 1
438.647
Jurs Pnsa 2
-1618.15
Jurs Pnsa 3
-117.628
Jurs Ppsa 1
177.039
Jurs Ppsa 3
13.5781
Jurs Wnsa 1
270.069
Jurs Wnsa 2
-996.27
Jurs Wnsa 3
-72.4222
Jurs Wpsa 1
109
Jurs Wpsa 3
8.35982
Num Pi Bonds
0
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
-0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.472
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
0.48
Admet Ext Ppb
-15.473
Drug Likeness
0.331
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
1
Es Count Dss C
2
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
4.07547
Shadow Xyfrac
0.57254
Shadow Xzfrac
0.75363
Shadow Yzfrac
0.75311
Strain Energy
41.47
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
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.9078
Shadow Ylength
10.0922
Shadow Zlength
4.25739
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
529.769
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45884
Admet Solubility
-2.848
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
Apigenin, 7-beta-D-galactopyranoside23598-21-2SR-05000002285CHEMBL487995SCHEMBL22680187DTXSID60946399CCG-208379NCGC00163513-01SR-05000002285-2
Minimized Energy
1.25
Molecular Volume
316.93
Molecular Weight
432.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.289
Admet Ext Hepatotoxic
-2.12459
Admet Unknown Alog P98
0
Molecular Surface Area
390.66
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
0.459
Admet Ext Ppb Applicability#Md
12.9096
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8145
Admet Ext Ppb Applicability#Mdpvalue
0.007605
Molecular Fractional Polar Surface Area
0.425
Admet Ext Hepatotoxic Applicability#Md
11.3159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002163