ITCMDBv1
IngredientID 35070

Thalictircine

C20H21NO5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35070
Core Entity Id
42166
Source Entity Count
1
Preferred Name
Thalictircine
Name En
Pubchem Id
5321910
Smiles Canonical
COc1c(O)ccc2c1CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
Molecular Formula
C20H21NO5
Molecular Weight
355.3900
Inchikey
JUQBPFGIFICIIN-UHFFFAOYSA-N
Inchi
InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)17(23)7-12-3-4-16(22)20(24-2)15(12)10-21/h3-4,8-9,22H,5-7,10-11H2,1-2H3
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3
Cas Id
Ob Score
Mol Logp
2.5428
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.8480
Polar Surface Area
68.2300
Molecular Volume
281.2500
Alogp
2.9270

Names

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

Name
Thalictircine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalictircine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalictircine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalictircine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
硬水黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHUI HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Slim-top Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:194522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:194522
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

硬水黄连YING SHUI HUANG LIANSlim-top Meadowrue7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-oneCHEBI:194522

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046179
Npass
NPC157894
Tcmid
32052
Pub Chem
5321910
Tcmbank
TCMBANKIN045740
Etcm Ingredient
Thalictircine
Itcmdb Generated
ITX-INGREDIENT-F42B4E188867

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97909
Jx
1.74286
Jy
1.82706
Bic
0.76966
Cic
0.72134
Phi
4.6023
Sic
0.84653
Log D
2.136
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
2.927
Chi 0
18.2588
Chi 1
12.5629
Chi 2
11.5283
In Ch I
InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)17(23)7-12-3-4-16(22)20(24-2)15(12)10-21/h3-4,8-9,22H,5-7,10-11H2,1-2H3
Mol Wt
355.39
Pmi X
150.115
Energy
89.68
Sc 3 C
10
Sc 3 P
58
Smiles
O1c(c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2C([H])([H])C3=O)c3c4[H])c4OC1([H])[H]
Zagreb
142
Chi 3 C
1.83499
Chi 3 P
10.0632
Chi V 0
14.8724
Chi V 1
8.58496
Chi V 2
6.70596
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.93816
Mol Log P
2.542800000000002
Sc 3 Ch
0
Alog P Mr
96.958
Chi 3 Ch
0
Dipole X
2.229
Dipole Y
-7.21083
Dipole Z
0.51916
Iac Mean
1.50593
In Ch Ikey
JUQBPFGIFICIIN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
硬水黄连
Admet Bbb
-0.33
Chi V 3 C
0.89388
Chi V 3 P
4.98158
Es Sum D O
13.038
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
1
Iac Total
70.7788
Jurs Rasa
0.74175
Jurs Rncg
0.16641
Jurs Rncs
6.4902
Jurs Rpcg
0.18815
Jurs Rpcs
0.77256
Jurs Rpsa
0.25824
Jurs Sasa
522.935
Jurs Tasa
387.891
Jurs Tpsa
135.044
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
97.373
Shadow Xz
54.4947
Shadow Yz
33.6002
Shadow Nu
3.24716
Tcm Name2
YING SHUI HUANG LIAN
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8364.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.56531
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
10.111
Es Sum Ss O
16.309
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3302
Kappa 2 Am
6.90472
Kappa 3 Am
3.21114
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.089
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.202
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.024
Es Sum S Ch3
3.55
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.157
Jurs Dpsa 1
-111.374
Jurs Dpsa 3
63.6952
Jurs Fnsa 1
0.60648
Jurs Fnsa 2
-1.30542
Jurs Fnsa 3
-0.09233
Jurs Fpsa 1
0.39351
Jurs Fpsa 2
0.34954
Jurs Fpsa 3
0.02947
Jurs Pnsa 1
317.155
Jurs Pnsa 2
-682.648
Jurs Pnsa 3
-48.2809
Jurs Ppsa 1
205.78
Jurs Ppsa 3
15.4143
Jurs Wnsa 1
165.851
Jurs Wnsa 2
-356.981
Jurs Wnsa 3
-25.2478
Jurs Wpsa 1
107.61
Jurs Wpsa 3
8.06068
Num Pi Bonds
0
Tcm Name En
Slim-top Meadowrue
Admet Psa 2 D
68.259
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.514
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.927
Admet Ext Ppb
-0.765723
Drug Likeness
0.848
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
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
24
Organic Count
26
Rad Of Gyration
4.15925
Shadow Xyfrac
0.61716
Shadow Xzfrac
0.65662
Shadow Yzfrac
0.69152
Strain Energy
53.63
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
355.142
Molecular Sasa
561.983
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
16.4161
Shadow Ylength
9.61101
Shadow Zlength
5.05552
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3
Molecular Savol
493.342
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.14041
Admet Solubility
-4.545
Canonical Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3
Herb Alias Names
CHEBI:1945227-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Minimized Energy
36.05
Molecular Weight
355.140
Molecular Volume
281.25
Molecular Weight
355.384
Num Macro Chains
0
Molecular Formula
C20H21NO5
Molecular Formula
C20H21NO5
Molecular Formula
C20H21NO5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
92.2093
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.063
Admet Ext Hepatotoxic
-2.04128
Admet Unknown Alog P98
0
Molecular Surface Area
357.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
68.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.164
Admet Ext Ppb Applicability#Md
10.066
Fda Maximum Daily Dose (Fdamdd)
0.227
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1516
Admet Ext Ppb Applicability#Mdpvalue
0.888344
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
10.324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.042361
Quantitative Estimate Of Drug Likeness（Qed）
0.848