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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1964
- Core Entity Id
- 5372
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-3-methoxystrychnine
- Name En
- Pubchem Id
- 21680050
- Smiles Canonical
- COC1=C(C=C2C(=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6)O
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- ABWRSFGMUNFXLV-QOQMYPBTSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8067
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7530
- Polar Surface Area
- 73.2300
- Molecular Volume
- 302.8600
- Alogp
- 0.7800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxy-3-Methoxystrychnine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-3-Methoxystrychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-3-methoxystrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-3-methoxystrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3-methoxystrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-3-methoxystrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-11-methoxystrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-11-methoxystrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1103-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1103-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-methoxystrychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-methoxystrychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132705
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132705
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301307923
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301307923
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one10-hydroxy-11-methoxystrychnine1103-85-12-hydroxy-3-methoxystrychnidin-10-oneCHEBI:132705DTXSID301307923
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005744
Npass
NPC123488
Tcmid
10456
Sym Map
SMIT15884
Pub Chem
21680050
Tcmbank
TCMBANKIN041106
Etcm Ingredient
2-Hydroxy-3-methoxystrychnine
Itcmdb Generated
ITX-INGREDIENT-33391F1269B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.28039
Jx
1.54684
Jy
1.60362
Bic
0.80985
Cic
0.52696
Phi
3.34806
Sic
0.89038
Log D
-0.131
Sc 0
28
Sc 1
33
Sc 2
53
Type
Other ingredients
Alog P
0.78
Chi 0
19.2064
Chi 1
13.5857
Chi 2
12.9649
In Ch I
InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1
Mol Wt
380.4440000000002
Pmi X
230.837
Energy
94.75
Sc 3 C
16
Sc 3 P
85
Smiles
COC1=C(C=C2C(=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6)O
Zagreb
172
37 Flag
37
Chi 3 C
2.33623
Chi 3 P
12.4726
Chi V 0
15.8894
Chi V 1
10.0655
Chi V 2
8.67082
C Count
22
Kappa 1
18.7438
Kappa 2
6.49768
Kappa 3
2.3391
Mol Log P
1.8067
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
105.705
Chi 3 Ch
0
Dipole X
-3.4918
Dipole Y
3.95652
Dipole Z
-1.64384
Iac Mean
1.50531
In Ch Ikey
ABWRSFGMUNFXLV-QOQMYPBTSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.093
Chi V 3 C
1.42498
Chi V 3 P
7.79707
Es Sum D O
12.994
Es Sum T N
0
E Adj Equ
501.481
E Adj Mag
713.16
Hba Count
2
Hbd Count
2
Iac Total
78.2763
Jurs Rasa
0.68651
Jurs Rncg
0.17443
Jurs Rncs
9.41983
Jurs Rpcg
0.29007
Jurs Rpcs
2.17191
Jurs Rpsa
0.31348
Jurs Sasa
534.057
Jurs Tasa
366.637
Jurs Tpsa
167.42
Num Atoms
28
Num Bonds
33
Num Rings
6
Shadow Xy
88.9949
Shadow Xz
64.349
Shadow Yz
44.0874
Shadow Nu
2.51141
V Adj Equ
326.733
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/4109.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.5271
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
20.03
Es Sum Ss O
5.342
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9186
Kappa 2 Am
5.54098
Kappa 3 Am
1.92504
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.657
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.511
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.099
Es Sum Dss C
2.712
Es Sum S Ch3
1.539
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.489
Jurs Dpsa 1
-44.2418
Jurs Dpsa 3
71.0206
Jurs Fnsa 1
0.54142
Jurs Fnsa 2
-1.21756
Jurs Fnsa 3
-0.1127
Jurs Fpsa 1
0.45857
Jurs Fpsa 2
0.35245
Jurs Fpsa 3
0.02028
Jurs Pnsa 1
289.149
Jurs Pnsa 2
-650.246
Jurs Pnsa 3
-60.1846
Jurs Ppsa 1
244.908
Jurs Ppsa 3
10.836
Jurs Wnsa 1
154.422
Jurs Wnsa 2
-347.268
Jurs Wnsa 3
-32.142
Jurs Wpsa 1
130.795
Jurs Wpsa 3
5.78704
Num Pi Bonds
0
Admet Psa 2 D
74.566
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.529
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.478
Es Sum Sss Nh
0
Es Sum Ssss C
0.029
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.78
Admet Ext Ppb
-4.767
Drug Likeness
0.753
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
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
26
Organic Count
28
Rad Of Gyration
3.02131
Shadow Xyfrac
0.59793
Shadow Xzfrac
0.69124
Shadow Yzfrac
0.74391
Strain Energy
26.21
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
380.174
Molecular Sasa
544.499
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2903
Shadow Ylength
9.73415
Shadow Zlength
6.08829
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O
Molecular Savol
476.044
Num Atom Classes
28
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.36838
Admet Solubility
-2.736
Canonical Smiles
COC1=C(C=C2C(=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6)O
Herb Alias Names
10-hydroxy-11-methoxystrychnineCHEBI:1327051103-85-12-hydroxy-3-methoxystrychnidin-10-oneDTXSID301307923(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Minimized Energy
68.54
Molecular Weight
380.170
Molecular Volume
302.86
Molecular Weight
380.4 g/mol
Molecule Formula
C22H24N2O4
Num Macro Chains
0
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
110.775
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.623
Admet Ext Hepatotoxic
-6.83161
Admet Unknown Alog P98
0
Molecular Surface Area
355.34
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
6
Molecular Polar Surface Area
73.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
19.0907
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.8661
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
12.9331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.753