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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28828
- Core Entity Id
- 35229
- Source Entity Count
- 1
- Preferred Name
- Oxynarcotine
- Name En
- Pubchem Id
- 5320347
- Smiles Canonical
- CNCCc1cc2c(c(OC)c1CC(=O)c1ccc(OC)c(OC)c1C(=O)O)OCO2
- Molecular Formula
- C22H25NO8
- Molecular Weight
- 431.4410
- Inchikey
- GLKPKUBRBLNOSC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26)
- Isomeric Smiles
- CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2
- Cas Id
- 483-89-6
- Ob Score
- 56.7427
- Mol Logp
- 2.3266
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5470
- Polar Surface Area
- 112.5500
- Molecular Volume
- 346.7700
- Alogp
- -0.2290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxynarcotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxynarcotine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxynarcotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxynarcotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxynarcotine
Role
preferred
Source
TCMBank
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
2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
483-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
483-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301117483
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301117483
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nornarceine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nornarceine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11790808
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11790808
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]-1-oxoethyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]acetyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]ethanoyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZCW
Role
alias
Source
TCMBank
Preferred
No
Name
oxynarcotine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鸦片YA PIANOpium2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid483-89-6DTXSID301117483NornarceineSCHEMBL117908082,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]-1-oxoethyl]benzoic acid2,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]acetyl]benzoic acid2,3-dimethoxy-6-[2-[4-methoxy-6-(2-methylaminoethyl)-1,3-benzodioxol-5-yl]ethanoyl]benzoic acidAC1NSZCW
Cross References
Trusted external identifiers retained for this final record.
Cas
483-89-6
Herb
HBIN038489HBIN037366
Npass
NPC219818
Tcmid
25388
Tcmsp
MOL003633
Sym Map
SMIT05673SMIT18847
Tcm Id
2216
Pub Chem
5320347
Tcmbank
TCMBANKIN009851TCMBANKIN061386
Etcm Ingredient
Oxynarcotine
Itcmdb Generated
ITX-INGREDIENT-393C59139E7BITX-INGREDIENT-B8363964E3BA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78436
Jx
1.99337
Jy
2.12007
Bic
0.70636
Cic
1.16982
Phi
7.62772
Sic
0.76387
Log D
-0.049
Sc 0
31
Sc 1
33
Sc 2
46
Alog P
-0.229
Chi 0
22.5432
Chi 1
14.9595
Chi 2
12.7448
In Ch I
InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26)
Mol Wt
431.4410000000002
Pmi X
319.299
Cas Id
483-89-6
Energy
113.8
Sc 3 C
11
Sc 3 P
65
Smiles
c12c(OC([H])([H])O1)c(OC([H])([H])[H])c(C([H])([H])C(c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3C(=O)O[H])=O)c(C([H])([H])C([H])([H])N([H])C([H])([H])[H])c2[H]
Zagreb
158
Chi 3 C
1.86056
Chi 3 P
11.0341
Chi V 0
17.8654
Chi V 1
9.60681
Chi V 2
6.76357
Kappa 1
25.6198
Kappa 2
11.9234
Kappa 3
5.56686
Mol Log P
2.3266
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
105.679
Chi 3 Ch
0
Dipole X
4.13823
Dipole Y
-3.45242
Dipole Z
-0.18013
Iac Mean
1.55371
In Ch Ikey
GLKPKUBRBLNOSC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.7427003856.743
Suppress
1
Tcm Name
鸦片
Chi V 3 C
0.71387
Chi V 3 P
5.06041
Es Sum D O
25.252
Es Sum T N
0
E Adj Equ
454.957
E Adj Mag
600.168
Hba Count
7
Hbd Count
1
Iac Total
87.008
Jurs Rasa
0.76626
Jurs Rncg
0.11384
Jurs Rncs
1.80528
Jurs Rpcg
0.19611
Jurs Rpcs
0.94733
Jurs Rpsa
0.23373
Jurs Sasa
600.77
Jurs Tasa
460.349
Jurs Tpsa
140.421
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
119.765
Shadow Xz
54.7173
Shadow Yz
39.8445
Shadow Nu
3.38906
Tcm Name2
YA PIAN
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6546.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.39227
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
9.753
Es Sum Ss O
26.992
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1692
Kappa 2 Am
10.2058
Kappa 3 Am
4.57776
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.862
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.687
Es Sum S Ch3
6.051
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.079
Es Sum Sss N
0
Jurs Dpsa 1
-20.6238
Jurs Dpsa 3
69.7073
Jurs Fnsa 1
0.51716
Jurs Fnsa 2
-1.57443
Jurs Fnsa 3
-0.07789
Jurs Fpsa 1
0.48283
Jurs Fpsa 2
0.72272
Jurs Fpsa 3
0.03814
Jurs Pnsa 1
310.697
Jurs Pnsa 2
-945.864
Jurs Pnsa 3
-46.7914
Jurs Ppsa 1
290.073
Jurs Ppsa 3
22.916
Jurs Wnsa 1
186.657
Jurs Wnsa 2
-568.247
Jurs Wnsa 3
-28.1108
Jurs Wpsa 1
174.267
Jurs Wpsa 3
13.7672
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
112.877
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.256
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
2
Admet Alog P98
2.476
Admet Ext Ppb
-2.24378
Drug Likeness
0.547
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
4
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
8
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
16
Organic Count
31
Rad Of Gyration
4.273
Shadow Xyfrac
0.61788
Shadow Xzfrac
0.69219
Shadow Yzfrac
0.69666
Strain Energy
74.39
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
431.158
Molecular Sasa
664.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3677
Shadow Ylength
11.8423
Shadow Zlength
4.82956
Admet Bbb Level
4
Isomeric Smiles
CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2
Molecular Savol
582.914
Molecule Weight
431.48
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.25742
Admet Solubility
-3.944
Canonical Smiles
CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2
Herb Alias Names
Nornarceine483-89-62,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acidSCHEMBL11790808DTXSID3011174832,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid
Minimized Energy
39.41
Molecular Weight
431.160
Molecular Volume
346.77
Molecular Weight
431.436
Num Macro Chains
0
Molecular Formula
C22H25NO8
Molecular Formula
C22H25NO8
Molecular Formula
C22H25NO8
Num Rotatable Bonds
10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5673.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
151.072
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.016
Admet Ext Hepatotoxic
0.617021
Admet Unknown Alog P98
0
Molecular Surface Area
448.71
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
9
Molecular Polar Surface Area
112.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
12.62
Fda Maximum Daily Dose (Fdamdd)
0.180
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.384
Admet Ext Ppb Applicability#Mdpvalue
0.018895
Molecular Fractional Polar Surface Area
0.25
Admet Ext Hepatotoxic Applicability#Md
12.6295
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.547