Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15008
- Core Entity Id
- 19846
- Source Entity Count
- 1
- Preferred Name
- Colchiceine
- Name En
- Pubchem Id
- 234105
- Smiles Canonical
- CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
- Molecular Formula
- C21H23NO6
- Molecular Weight
- 385.4160
- Inchikey
- PRGILOMAMBLWNG-HNNXBMFYSA-N
- Inchi
- InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
- Isomeric Smiles
- CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5686
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8400
- Polar Surface Area
- 94.0900
- Molecular Volume
- 301.8300
- Alogp
- 1.8180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Colchiceine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Colchiceine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colchiceine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
colchiceine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
477-27-0
Role
alias
Source
HERB_v2
Preferred
No
Name
477-27-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coichiceine
Role
alias
Source
HERB_v2
Preferred
No
Name
Coichiceine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchiceine (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchiceine (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Acetyl trimethylcolchicinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Acetyl trimethylcolchicinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 33411
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC33411
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Demethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Demethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O10-Demethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
O10-Demethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
colchicein
Role
alias
Source
HERB_v2
Preferred
No
Name
colchicein
Role
alias
Source
itcmdb_public
Preferred
No
Name
秋水仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU SHUI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Meadow Saffron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
477-27-0CoichiceineColchiceine (VAN)N-Acetyl trimethylcolchicinic acidNSC 33411NSC33411O-DemethylcolchicineO10-Demethylcolchicinecolchicein秋水仙QIU SHUI XIANMeadow Saffron
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021259
Tcmid
3910
Tcm Id
24589
Pub Chem
234105
Tcmbank
TCMBANKIN021477TCMBANKIN055474
Etcm Ingredient
Colchiceine
Itcmdb Generated
ITX-INGREDIENT-C752107C987BITX-INGREDIENT-7CF4CA0FC857
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.11057
Jx
2.23929
Jy
2.3459
Bic
0.78327
Cic
0.69677
Phi
5.90338
Sic
0.85505
Log D
1.811
Sc 0
28
Sc 1
30
Sc 2
43
Alog P
1.818
Chi 0
20.4219
Chi 1
13.4046
Chi 2
11.948
In Ch I
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
Mol Wt
385.4160000000001
Pmi X
328.864
Energy
89.47
Sc 3 C
11
Sc 3 P
60
Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
Zagreb
146
Chi 3 C
2.03509
Chi 3 P
10.1698
Chi V 0
16.2894
Chi V 1
8.8735
Chi V 2
6.56741
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.69444
Mol Log P
2.568600000000001
Sc 3 Ch
0
Alog P Mr
106.412
Chi 3 Ch
0
Dipole X
1.93135
Dipole Y
1.81159
Dipole Z
-0.1312
Iac Mean
1.51967
In Ch Ikey
PRGILOMAMBLWNG-HNNXBMFYSA-N
Is Chiral
0
Tcm Name
秋水仙
Admet Bbb
-1.096
Chi V 3 C
0.80865
Chi V 3 P
4.8942
Es Sum D O
24.043
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
2
Iac Total
77.5033
Jurs Rasa
0.7108
Jurs Rncg
0.14351
Jurs Rncs
6.61205
Jurs Rpcg
0.1896
Jurs Rpcs
1.32803
Jurs Rpsa
0.28919
Jurs Sasa
571.529
Jurs Tasa
406.247
Jurs Tpsa
165.282
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
108.518
Shadow Xz
46.7086
Shadow Yz
35.6329
Shadow Nu
3.42939
Tcm Name2
QIU SHUI XIAN
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1554.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.65126
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
9.959
Es Sum Ss O
16.632
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.1619
Kappa 2 Am
8.19835
Kappa 3 Am
3.72977
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
2
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.876
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.121
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.395
Es Sum Dss C
0.216
Es Sum S Ch3
6.044
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.905
Es Sum Sss N
0
Jurs Dpsa 1
38.083
Jurs Dpsa 3
65.8138
Jurs Fnsa 1
0.46668
Jurs Fnsa 2
-1.16152
Jurs Fnsa 3
-0.08792
Jurs Fpsa 1
0.53331
Jurs Fpsa 2
0.58791
Jurs Fpsa 3
0.02724
Jurs Pnsa 1
266.723
Jurs Pnsa 2
-663.842
Jurs Pnsa 3
-50.2453
Jurs Ppsa 1
304.806
Jurs Ppsa 3
15.5685
Jurs Wnsa 1
152.44
Jurs Wnsa 2
-379.405
Jurs Wnsa 3
-28.7167
Jurs Wpsa 1
174.206
Jurs Wpsa 3
8.89787
Num Pi Bonds
0
Tcm Name En
Meadow Saffron
Admet Psa 2 D
95.017
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
1.192
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.388
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
1.818
Admet Ext Ppb
-20.2712
Drug Likeness
0.84
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
5
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
18
Organic Count
28
Rad Of Gyration
3.18881
Shadow Xyfrac
0.65576
Shadow Xzfrac
0.74017
Shadow Yzfrac
0.73843
Strain Energy
40.39
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
385.153
Molecular Sasa
601.395
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7109
Shadow Ylength
11.249
Shadow Zlength
4.28966
Admet Bbb Level
3
Isomeric Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
Molecular Savol
528.181
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.96562
Admet Solubility
-3.456
Canonical Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
Herb Alias Names
477-27-0O10-DemethylcolchicinecolchiceinN-Acetyl trimethylcolchicinic acidNSC33411NSC 33411CoichiceineO-DemethylcolchicineColchiceine (VAN)
Minimized Energy
49.08
Molecular Weight
385.150
Molecular Volume
301.83
Molecular Weight
385.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
139.011
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.354
Admet Ext Hepatotoxic
10.7132
Admet Unknown Alog P98
0
Molecular Surface Area
400.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.231
Admet Ext Ppb Applicability#Md
15.4036
Fda Maximum Daily Dose (Fdamdd)
0.686
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2746
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.235
Admet Ext Hepatotoxic Applicability#Md
11.2763
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002481
Quantitative Estimate Of Drug Likeness（Qed）
0.809