ITCMDBv1
IngredientID 13312

Wilsonine

C20H25NO4

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Herb: 7Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13312
Core Entity Id
17965
Source Entity Count
1
Preferred Name
Wilsonine
Name En
Pubchem Id
101324767
Smiles Canonical
COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC
Molecular Formula
C20H25NO4
Molecular Weight
343.4230
Inchikey
JCKPCZAYDZJZIL-LMFCIFFHSA-N
Inchi
InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19-,20-/m1/s1
Isomeric Smiles
CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC
Cas Id
Ob Score
29.2680
Mol Logp
2.2734
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.6220
Polar Surface Area
43.4600
Molecular Volume
282.2800
Alogp
1.9530

Names

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

Name
C-3-Epiwilsonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C-3-Epiwilsonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C-3-epiwilsonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C-3-epiwilsonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epiwilsonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epiwilsonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epiwilsonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wilsonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wilsonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wilsonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wilsonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wilsonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
epiwilsonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
台湾粗榧
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN CU FEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wilson Plumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Wilsonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Wilsonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,13R,15S,18S)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,13R,15S,18S)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
39024-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
39024-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948164
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948164
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763098
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763098
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Homoerythrinan, 1,2-didehydro-6,7-epoxy-3,15,16-trimethoxy-, (3alpha ,6xi)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Homoerythrinan, 1,2-didehydro-6,7-epoxy-3,15,16-trimethoxy-, (3alpha ,6xi)-
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9855
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9855
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-166067
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC166067
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Wilsonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-Wilsonine
Role
alias
Source
HERB_v2
Preferred
No
Name
wilsonine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

C-3-EpiwilsonineEpiwilsonine台湾粗榧TAI WAN CU FEIWilson Plumyew(-)-Wilsonine(1R,13R,15S,18S)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene39024-12-9AKOS032948164AKOS040763098C-Homoerythrinan, 1,2-didehydro-6,7-epoxy-3,15,16-trimethoxy-, (3alpha ,6xi)-FS-9855NSC-166067NSC166067epi-Wilsonine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019219HBIN025432HBIN048289
Tcmid
2268070407041
Tcmsp
MOL003272
Sym Map
SMIT05375SMIT18224
Pub Chem
10132476712931710229619363010291895285
Tcmbank
TCMBANKIN016599TCMBANKIN018697TCMBANKIN022550TCMBANKIN052326
Etcm Ingredient
C-3-EpiwilsonineEpiwilsonineWilsonine
Itcmdb Generated
ITX-INGREDIENT-5D744737A1D5ITX-INGREDIENT-7557908E9374ITX-INGREDIENT-A166B5DC73EAITX-INGREDIENT-A3669A363922ITX-INGREDIENT-CECDD3DE1193

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.94346
Jx
1.68523
Jy
1.76654
Bic
0.78175
Cic
0.70039
Phi
3.43654
Sic
0.84917
Log D
1.916
Sc 0
25
Sc 1
29
Sc 2
46
Alog P
1.953
Chi 0
17.2338
Chi 1
12.1801
Chi 2
11.1528
In Ch I
InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19-,20-/m1/s1InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18?,19+,20?/m0/s1
Mol Wt
343.4230000000001
Pmi X
198.434
Energy
177.3
Sc 3 C
15
Sc 3 P
72
Smiles
COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C([H])([H])N2[C@@]34[C@]5(C([H])=C([H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@@]([H])(O5)C2([H])[H])c4c1[H]
Zagreb
150
Chi 3 C
1.98942
Chi 3 P
10.6907
Chi V 0
15.0798
Chi V 1
9.0869
Chi V 2
7.51117
Kappa 1
17.1225
Kappa 2
6
Kappa 3
2.24074
Mol Log P
2.2734
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
95.261
Chi 3 Ch
0.20412
Dipole X
1.6443
Dipole Y
1.79105
Dipole Z
-0.18843
Iac Mean
1.43315
In Ch Ikey
JCKPCZAYDZJZIL-LMFCIFFHSA-NJCKPCZAYDZJZIL-UYSIFVEPSA-N
Is Chiral
0
Ob Score
29.26829.2684686229.268469
Suppress
1
Tcm Name
台湾粗榧
Admet Bbb
-0.169
Chi V 3 C
1.15507
Chi V 3 P
6.49988
Es Sum D O
0
Es Sum T N
0
E Adj Equ
418.889
E Adj Mag
600.168
Hba Count
4
Hbd Count
0
Iac Total
71.6578
Jurs Rasa
0.84221
Jurs Rncg
0.18932
Jurs Rncs
4.30061
Jurs Rpcg
0.17792
Jurs Rpcs
2.01977
Jurs Rpsa
0.15778
Jurs Sasa
509.6
Jurs Tasa
429.192
Jurs Tpsa
80.4083
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
80.4573
Shadow Xz
58.2483
Shadow Yz
46.106
Shadow Nu
2.07855
Tcm Name2
TAI WAN CU FEI
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8969.mol2/TCM_database/2007_3d_all/07042.mol2
Reference
2, 660, 1521, 46754759
Chi V 3 Ch
0.11785
Dipole Mag
2.43867
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
23.214
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9717
Kappa 2 Am
5.3791
Kappa 3 Am
1.95907
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.347
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.274
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.445
Es Sum Dss C
0
Es Sum S Ch3
5.197
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.633
Jurs Dpsa 1
61.8506
Jurs Dpsa 3
47.1373
Jurs Fnsa 1
0.43931
Jurs Fnsa 2
-0.87532
Jurs Fnsa 3
-0.06472
Jurs Fpsa 1
0.56068
Jurs Fpsa 2
0.4311
Jurs Fpsa 3
0.02778
Jurs Pnsa 1
223.875
Jurs Pnsa 2
-446.059
Jurs Pnsa 3
-32.9802
Jurs Ppsa 1
285.726
Jurs Ppsa 3
14.1571
Jurs Wnsa 1
114.087
Jurs Wnsa 2
-227.312
Jurs Wnsa 3
-16.8067
Jurs Wpsa 1
145.606
Jurs Wpsa 3
7.21446
Num Pi Bonds
0
Tcm Name En
Wilson Plumyew
Admet Psa 2 D
39.072
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
5.197
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.398
Es Sum Sss Nh
0
Es Sum Ssss C
-0.376
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.953
Admet Ext Ppb
-3.01035
Drug Likeness
0.622
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
3
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
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
23
Organic Count
25
Rad Of Gyration
2.85438
Shadow Xyfrac
0.60069
Shadow Xzfrac
0.57847
Shadow Yzfrac
0.7155
Strain Energy
111.03
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
343.178
Molecular Sasa
526.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4671
Shadow Ylength
9.25822
Shadow Zlength
6.96015
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OCCO[C@H]1C[C@]23C4=CC(=C(C=C4CCCN2C[C@@H]5[C@]3(O5)C=C1)OC)OC
Molecular Savol
456.364
Molecule Weight
343.46
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.80126
Admet Solubility
-4.09
Canonical Smiles
COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC
Herb Alias Names
Wilsonine39024-12-9(-)-Wilsonine(1R,13R,15S,18S)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraeneAKOS040763098FS-9855C-Homoerythrinan, 1,2-didehydro-6,7-epoxy-3,15,16-trimethoxy-, (3alpha ,6xi)-
Minimized Energy
66.27
Molecular Weight
343.180
Molecular Volume
282.28
Molecular Weight
343.4 g/mol343.417
Num Macro Chains
0
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5375.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.51
Admet Ext Hepatotoxic
-4.24021
Admet Unknown Alog P98
0
Molecular Surface Area
345.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
43.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.068
Admet Ext Ppb Applicability#Md
14.3121
Fda Maximum Daily Dose (Fdamdd)
0.9000.9260.957
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.5196
Admet Ext Ppb Applicability#Mdpvalue
0.000024
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
11.5227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001032
Quantitative Estimate Of Drug Likeness（Qed）
0.622