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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27698
- Core Entity Id
- 33970
- Source Entity Count
- 1
- Preferred Name
- N-methyl-14-o-desmethyl-epiporphyroxine
- Name En
- Pubchem Id
- 5319578
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC
- Molecular Formula
- C20H21NO6
- Molecular Weight
- 371.3890
- Inchikey
- DPRSKEMBOBQDJV-PGYGNJIDSA-N
- Inchi
- InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3/t17-,18?,20?/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C3[C@H]1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4209
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7970
- Polar Surface Area
- 80.6200
- Molecular Volume
- 287.0900
- Alogp
- 2.4110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methyl-14-O-desmethyl-epiporphyroxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methyl-14-O-desmethyl-epiporphyroxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methyl-14-o-desmethyl-epiporphyroxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methyl-14-o-desmethyl-epiporphyroxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
n-methyl-14-o-desmethyl-epiporphyroxine
Role
alias
Source
TCMBank
Preferred
No
Name
Alkaloid a4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alkaloid a4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
18361-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175773
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401280786
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiporphyroxine, O14-demethyl-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-14-O-demethylepiporphyroxine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鸦片YA PIANOpiumAlkaloid a417-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol18361-67-6CHEBI:175773DTXSID401280786Epiporphyroxine, O14-demethyl-N-methyl-N-Methyl-14-O-demethylepiporphyroxine
Cross References
Trusted external identifiers retained for this final record.
Cas
18361-67-6
Herb
HBIN037057HBIN015168
Npass
NPC7449
Tcmid
14284
Tcm Id
7025
Pub Chem
531957878385284
Tcmbank
TCMBANKIN050977TCMBANKIN061328TCMBANKIN006102
Etcm Ingredient
N-Methyl-14-O-desmethyl-epiporphyroxine
Itcmdb Generated
ITX-INGREDIENT-034E4DE4B4EBITX-INGREDIENT-96D4C8C9EDC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.10637
Jx
1.61344
Jy
1.70476
Bic
0.78825
Cic
0.64851
Phi
4.06473
Sic
0.86361
Log D
2.379
Sc 0
27
Sc 1
31
Sc 2
47
Alog P
2.411
Chi 0
18.7064
Chi 1
13.0797
Chi 2
12.2232
In Ch I
InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3/t17-,18?,20?/m1/s1
Mol Wt
371.3890000000001
Pmi X
178.366
Energy
61.34
Sc 3 C
12
Sc 3 P
70
Smiles
CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(c(c([H])c([H])c(OC([H])([H])O2)c23)c3[C@]([H])(O[H])O4)[C@]45[H])c5c([H])c1O[H]
Zagreb
156
Chi 3 C
1.97366
Chi 3 P
11.2511
Chi V 0
15.1374
Chi V 1
8.94111
Chi V 2
7.10961
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
3.05632
Mol Log P
2.4209
Sc 3 Ch
0
Alog P Mr
96.415
Chi 3 Ch
0
Dipole X
5.93267
Dipole Y
-2.39835
Dipole Z
1.69418
Iac Mean
1.53939
In Ch Ikey
DPRSKEMBOBQDJV-PGYGNJIDSA-N
Is Chiral
0
Tcm Name
鸦片
Admet Bbb
-0.686
Chi V 3 C
0.95218
Chi V 3 P
5.69519
Es Sum D O
0
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
4
Hbd Count
1
Iac Total
73.8912
Jurs Rasa
0.70371
Jurs Rncg
0.14224
Jurs Rncs
5.69996
Jurs Rpcg
0.17778
Jurs Rpcs
2.14697
Jurs Rpsa
0.29628
Jurs Sasa
525.463
Jurs Tasa
369.777
Jurs Tpsa
155.687
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
97.053
Shadow Xz
55.6033
Shadow Yz
33.9442
Shadow Nu
3.09402
Tcm Name2
YA PIAN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/5594.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.61958
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
21.084
Es Sum Ss O
22.375
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2715
Kappa 2 Am
6.35427
Kappa 3 Am
2.55374
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.388
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.158
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.209
Jurs Dpsa 1
-129.361
Jurs Dpsa 3
75.0227
Jurs Fnsa 1
0.62309
Jurs Fnsa 2
-1.59468
Jurs Fnsa 3
-0.10969
Jurs Fpsa 1
0.3769
Jurs Fpsa 2
0.39131
Jurs Fpsa 3
0.03308
Jurs Pnsa 1
327.412
Jurs Pnsa 2
-837.942
Jurs Pnsa 3
-57.6368
Jurs Ppsa 1
198.051
Jurs Ppsa 3
17.386
Jurs Wnsa 1
172.043
Jurs Wnsa 2
-440.308
Jurs Wnsa 3
-30.286
Jurs Wpsa 1
104.069
Jurs Wpsa 3
9.13569
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
80.703
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.725
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.681
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
2.411
Admet Ext Ppb
-2.8224
Drug Likeness
0.797
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
7
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
26
Organic Count
27
Rad Of Gyration
3.96681
Shadow Xyfrac
0.61275
Shadow Xzfrac
0.67355
Shadow Yzfrac
0.66307
Strain Energy
38.52
Es Count Ss Ch2
3
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
371.137
Molecular Sasa
549.814
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9818
Shadow Ylength
9.91061
Shadow Zlength
5.16536
Admet Bbb Level
3
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C3[C@H]1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC
Molecular Savol
482.348
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.35404
Admet Solubility
-4.218
Canonical Smiles
CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC
Minimized Energy
22.82
Molecular Weight
371.140
Molecular Volume
287.09
Molecular Weight
371.38371.384
Num Macro Chains
0
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
106.902
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.303
Admet Ext Hepatotoxic
1.77919
Admet Unknown Alog P98
0
Molecular Surface Area
351.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
80.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
10.8425
Fda Maximum Daily Dose (Fdamdd)
0.969
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0564
Admet Ext Ppb Applicability#Mdpvalue
0.568969
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
10.802
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011414
Quantitative Estimate Of Drug Likeness（Qed）
0.797