ITCMDBv1
IngredientID 15009

Colchinine

C22H25NO6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15009
Core Entity Id
19847
Source Entity Count
1
Preferred Name
Colchinine
Name En
Pubchem Id
44568343
Smiles Canonical
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
Molecular Formula
C22H25NO6
Molecular Weight
399.4430
Inchikey
IAKHMKGGTNLKSZ-INIZCTEOSA-N
Inchi
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Isomeric Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Cas Id
64-86-8
Ob Score
3.8479
Mol Logp
2.8716
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.8020
Polar Surface Area
83.0900
Molecular Volume
318.9800
Alogp
2.0440

Names

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

Name
Colchicine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Colchinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Colchicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colchicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Colchicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Colchicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Colchicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Colchinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Colchinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colchinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
colchinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
colchinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小萱草根;秋水仙;嘉兰;山慈菇;光慈姑;家独行菜;草贝母;弯曲天南星;藜芦;百合
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO XUAN CAO GEN;QIU SHUI XIAN;JIA LAN;SHAN CI GU;GUANG CI GU;JIA DU XING CAI;CAO BEI MU;WAN QU TIAN NAN XING;LI LU;BAI HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Yellow Daylily ;Meadow Saffron;Lovely Gloriosa ;Arrowhead-like Wildginger;Edible Tulip;Garden Cress;Indian Iphigenia;Curvatura Jackinthepulpit*;BIack FaIseheIIebore;Greenish Lily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
64-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
64-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482108
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchicina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicina
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchicinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchineos
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchineos
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchisol
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchisol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Colsaloid
Role
alias
Source
HERB_v2
Preferred
No
Name
Colsaloid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condylon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condylon
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-187917
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187917
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Colchicine小萱草根;秋水仙;嘉兰;山慈菇;光慈姑;家独行菜;草贝母;弯曲天南星;藜芦;百合XIAO XUAN CAO GEN;QIU SHUI XIAN;JIA LAN;SHAN CI GU;GUANG CI GU;JIA DU XING CAI;CAO BEI MU;WAN QU TIAN NAN XING;LI LU;BAI HESmall Yellow Daylily ;Meadow Saffron;Lovely Gloriosa ;Arrowhead-like Wildginger;Edible Tulip;Garden Cress;Indian Iphigenia;Curvatura Jackinthepulpit*;BIack FaIseheIIebore;Greenish Lily64-86-8CHEMBL482108ColchicinColchicinaColchicinumColchineosColchisolColcinColsaloidCondylonLS-187917

Cross References

Trusted external identifiers retained for this final record.

Cas
64-86-8
Hit
C1250
Herb
HBIN021260HBIN021263
Npass
NPC226941
Tcmid
3911
Tcmsp
MOL013158
Sym Map
SMIT01348SMIT13850
Tcm Id
245905537
Pub Chem
445683436167
Tcmbank
TCMBANKIN000029TCMBANKIN017301TCMBANKIN055475
Etcm Ingredient
Colchicinecolchinine
Itcmdb Generated
ITX-INGREDIENT-87794DF3BA92ITX-INGREDIENT-9C05358462D9ITX-INGREDIENT-FDCDC07F702B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.03039
Jx
2.23748
Jy
2.35054
Bic
0.76255
Cic
0.82758
Phi
6.43998
Sic
0.82964
Log D
2.044
Sc 0
29
Sc 1
31
Sc 2
44
Type
Other ingredients
Alog P
2.044
Chi 0
21.129
Chi 1
13.9426
Chi 2
12.139
In Ch I
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1InChI=1S/C22H25NO7/c1-26-17-9-7-13-14(11-16(17)24)15(23-22(25)30-5)8-6-12-10-18(27-2)20(28-3)21(29-4)19(12)13/h7,9-11,15H,6,8H2,1-5H3,(H,23,25)
Mol Wt
399.4430000000002415.4420000000002
Pmi X
382.379
Cas Id
64-86-8
Energy
90.08
Sc 3 C
11
Sc 3 P
62
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=C([H])C(=O)C(OC([H])([H])[H])=C2[H])C3=C2[H])c3c(OC([H])([H])[H])c1OC([H])([H])[H]CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OCCOC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)OC
Zagreb
150
Chi 3 C
1.96605
Chi 3 P
10.4429
Chi V 0
17.2505
Chi V 1
9.26227
Chi V 2
6.75054
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
4.92403
Mol Log P
2.8716000000000023.091500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
111.181
Chi 3 Ch
0
Dipole X
1.58536
Dipole Y
0.07521
Dipole Z
-0.19347
Iac Mean
1.50093
In Ch Ikey
IAKHMKGGTNLKSZ-INIZCTEOSA-NWHLATLJVYMNVTJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
3.8478753.8478753963.848
Suppress
0
Tcm Name
小萱草根;秋水仙;嘉兰;山慈菇;光慈姑;家独行菜;草贝母;弯曲天南星;藜芦;百合
Admet Bbb
-0.838
Chi V 3 C
0.80302
Chi V 3 P
5.09802
Es Sum D O
24.48
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
6
Hbd Count
1
Iac Total
81.0502
Jurs Rasa
0.76955
Jurs Rncg
0.13989
Jurs Rncs
1.34907
Jurs Rpcg
0.18207
Jurs Rpcs
1.27527
Jurs Rpsa
0.23044
Jurs Sasa
595.381
Jurs Tasa
458.175
Jurs Tpsa
137.205
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
113.382
Shadow Xz
45.9348
Shadow Yz
40.6273
Shadow Nu
3.34113
Tcm Name2
XIAO XUAN CAO GEN;QIU SHUI XIAN;JIA LAN;SHAN CI GU;GUANG CI GU;JIA DU XING CAI;CAO BEI MU;WAN QU TIAN NAN XING;LI LU;BAI HE
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1555.mol2
Reference
5, 6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.59889
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
0
Es Sum Ss O
21.995
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.1366
Kappa 2 Am
8.83581
Kappa 3 Am
3.94897
Num Hdonors
1
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
1.915
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.337
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.986
Es Sum Dss C
1.277
Es Sum S Ch3
7.606
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.964
Es Sum Sss N
0
Jurs Dpsa 1
143.207
Jurs Dpsa 3
57.9892
Jurs Fnsa 1
0.37973
Jurs Fnsa 2
-0.9405
Jurs Fnsa 3
-0.06667
Jurs Fpsa 1
0.62026
Jurs Fpsa 2
0.71205
Jurs Fpsa 3
0.03072
Jurs Pnsa 1
226.087
Jurs Pnsa 2
-559.95
Jurs Pnsa 3
-39.6933
Jurs Ppsa 1
369.294
Jurs Ppsa 3
18.2959
Jurs Wnsa 1
134.608
Jurs Wnsa 2
-333.383
Jurs Wnsa 3
-23.6326
Jurs Wpsa 1
219.87
Jurs Wpsa 3
10.893
Num Pi Bonds
0
Tcm Name En
Small Yellow Daylily ;Meadow Saffron;Lovely Gloriosa ;Arrowhead-like Wildginger;Edible Tulip;Garden Cress;Indian Iphigenia;Curvatura Jackinthepulpit*;BIack FaIseheIIebore;Greenish Lily
Admet Psa 2 D
83.132
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.268
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.333
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.044
Admet Ext Ppb
-26.4688
Drug Likeness
0.8020.833
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
5
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
67
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
3.17808
Shadow Xyfrac
0.62586
Shadow Xzfrac
0.74558
Shadow Yzfrac
0.74928
Strain Energy
41.17
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
399.168
Molecular Sasa
627.945
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3473
Shadow Ylength
12.6267
Shadow Zlength
4.29414
Admet Bbb Level
3
Isomeric Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OCCOC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)OC
Molecular Savol
549.867
Molecule Weight
399.44455.6
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.36309
Admet Solubility
-3.82
Canonical Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OCCOC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)OC
Herb Alias Names
64-86-8ColchisolColchicinumColchicinColchicinaColchineosCondylonColcinColsaloid
Minimized Energy
48.91
Molecular Weight
399.170415.160
Molecular Volume
318.98
Molecular Weight
399.437399.44
Molecule Formula
C22H25NO6
Num Macro Chains
0
Molecular Formula
C22H25NO6C22H25NO7
Molecular Formula
C22H25NO6
Molecular Formula
C22H25NO6C22H25NO7
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
109.54
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.695
Admet Ext Hepatotoxic
16.4699
Admet Unknown Alog P98
0
Molecular Surface Area
424.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
83.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
15.2182
Fda Maximum Daily Dose (Fdamdd)
0.5140.637
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6597
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
11.0815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004767
Quantitative Estimate Of Drug Likeness（Qed）
0.8020.833