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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12462
- Core Entity Id
- 17020
- Source Entity Count
- 1
- Preferred Name
- Beta-lumicolchicine
- Name En
- Pubchem Id
- 244898
- Smiles Canonical
- CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC
- Molecular Formula
- C22H25NO6
- Molecular Weight
- 399.4430
- Inchikey
- VKPVZFOUXUQJMW-FHSNZYRGSA-N
- Inchi
- InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1
- Isomeric Smiles
- CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.2759
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8180
- Polar Surface Area
- 83.0900
- Molecular Volume
- 329.6200
- Alogp
- 1.4970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-lumicolchicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-lumicolchicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Lumicolchicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-lumicolchicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Lumicolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
6901-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6901-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6901-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6901-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lumicolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lumicolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lumicolchicine gamma
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lumicolchicine gamma
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC56233
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC56233
Role
alias
Source
itcmdb_public
Preferred
No
Name
[7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
[7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Lumi (-)-Colchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Lumicolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Lumicolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-lumicolchicine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Lumicolchicine6901-13-96901-14-0LumicolchicineLumicolchicine gammaNSC56233[7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamidebeta-Lumi (-)-Colchicinegamma-Lumicolchicineβ-lumicolchicine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018181
Tcmid
1306725556
Pub Chem
24489891872501
Tcmbank
TCMBANKIN046554
Etcm Ingredient
beta-Lumicolchicine
Itcmdb Generated
ITX-INGREDIENT-3F9A66E7B1CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.09936
Jx
1.89175
Jy
1.98371
Bic
0.7756
Cic
0.75861
Phi
5.16277
Sic
0.84384
Log D
1.497
Sc 0
29
Sc 1
32
Sc 2
48
Alog P
1.497
Chi 0
20.8695
Chi 1
13.9595
Chi 2
12.5117
In Ch I
InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1
Mol Wt
399.4430000000002
Pmi X
378.175
Energy
140.09
Sc 3 C
13
Sc 3 P
73
Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC
Zagreb
160
Chi 3 C
2.12005
Chi 3 P
11.2657
Chi V 0
17.2505
Chi V 1
9.5956
Chi V 2
7.44299
Kappa 1
22.2031
Kappa 2
8.85937
Kappa 3
3.55188
Mol Log P
2.2759
Sc 3 Ch
0
Alog P Mr
108.131
Chi 3 Ch
0
Dipole X
1.42734
Dipole Y
0.28266
Dipole Z
-1.20514
Iac Mean
1.50093
In Ch Ikey
VKPVZFOUXUQJMW-FHSNZYRGSA-N
Is Chiral
0
Admet Bbb
-1.007
Chi V 3 C
0.98258
Chi V 3 P
6.05096
Es Sum D O
24.74
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
1
Iac Total
81.0502
Jurs Rasa
0.77777
Jurs Rncg
0.13996
Jurs Rncs
1.34975
Jurs Rpcg
0.17478
Jurs Rpcs
1.26648
Jurs Rpsa
0.22222
Jurs Sasa
582.562
Jurs Tasa
453.103
Jurs Tpsa
129.459
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
109.887
Shadow Xz
51.0401
Shadow Yz
44.2217
Shadow Nu
2.75893
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/4992.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.88933
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
22.18
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9732
Kappa 2 Am
7.49606
Kappa 3 Am
2.88247
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
1
Num Rings5
1
Num Rings6
1
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.96
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.667
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.876
Es Sum Dss C
2.177
Es Sum S Ch3
7.766
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.032
Es Sum Sss N
0
Jurs Dpsa 1
179.695
Jurs Dpsa 3
57.6929
Jurs Fnsa 1
0.34577
Jurs Fnsa 2
-0.85595
Jurs Fnsa 3
-0.06801
Jurs Fpsa 1
0.65422
Jurs Fpsa 2
0.7823
Jurs Fpsa 3
0.03102
Jurs Pnsa 1
201.434
Jurs Pnsa 2
-498.64
Jurs Pnsa 3
-39.6165
Jurs Ppsa 1
381.128
Jurs Ppsa 3
18.0765
Jurs Wnsa 1
117.348
Jurs Wnsa 2
-290.489
Jurs Wnsa 3
-23.079
Jurs Wpsa 1
222.031
Jurs Wpsa 3
10.5307
Num Pi Bonds
0
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
1.39
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.626
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
1.497
Admet Ext Ppb
-6.74506
Drug Likeness
0.818
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
1
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
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
19
Organic Count
29
Rad Of Gyration
3.26165
Shadow Xyfrac
0.6241
Shadow Xzfrac
0.69604
Shadow Yzfrac
0.69292
Strain Energy
48.96
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
399.168
Molecular Sasa
600.913
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2235
Shadow Ylength
12.3789
Shadow Zlength
5.15544
Admet Bbb Level
3
Isomeric Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC
Molecular Savol
524.472
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.16654
Admet Solubility
-3.57
Canonical Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC
Herb Alias Names
Lumicolchicine6901-13-9gamma-LumicolchicineLumicolchicine gamma.beta.-Lumicolchicine[7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide6901-14-0beta-Lumi (-)-ColchicineNSC56233
Minimized Energy
91.13
Molecular Weight
399.170
Molecular Volume
329.62
Molecular Weight
399.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H25NO6
Molecular Formula
C22H25NO6
Molecular Formula
C22H25NO6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
32
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
-3.984
Admet Ext Hepatotoxic
-0.095644
Admet Unknown Alog P98
0
Molecular Surface Area
406.35
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
0.182
Admet Ext Ppb Applicability#Md
14.8159
Fda Maximum Daily Dose (Fdamdd)
0.811
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.0041
Admet Ext Ppb Applicability#Mdpvalue
2e-06
Molecular Fractional Polar Surface Area
0.204
Admet Ext Hepatotoxic Applicability#Md
12.6042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.830