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Herb: 4Ingredient: 1Target: 4Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14970
- Core Entity Id
- 19804
- Source Entity Count
- 1
- Preferred Name
- Codamine
- Name En
- Pubchem Id
- 20056510
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
- Molecular Formula
- C20H25NO4
- Molecular Weight
- 343.4230
- Inchikey
- OKORHWXYDBSYNO-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1897
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.9040
- Polar Surface Area
- 51.1600
- Molecular Volume
- 292.5700
- Alogp
- 3.6200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Codamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Codamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Codamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
codamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Codamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Codamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-codamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-codamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYLISOQUINOLIN-7-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
21040-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
21040-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
392KD8X3P8
Role
alias
Source
itcmdb_public
Preferred
No
Name
392KD8X3P8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isoquinolinol, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (1S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isoquinolinol, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (1S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-codamine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(+)-codamine
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
(+)-Codamine(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(S)-(+)-codamine(S)-1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol(S)-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYLISOQUINOLIN-7-OL21040-59-5392KD8X3P87-Isoquinolinol, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (1S)-L-(+)-codamine鸦片YA PIANOpium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021214
Npass
NPC246587
Tcmid
3884
Pub Chem
20056510
Tcmbank
TCMBANKIN006628TCMBANKIN055466
Etcm Ingredient
Codamine
Itcmdb Generated
ITX-INGREDIENT-8144D684457EITX-INGREDIENT-70EDD328FE57
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67327
Jx
1.87652
Jy
1.96098
Bic
0.72818
Cic
0.97058
Phi
5.51384
Sic
0.79099
Log D
3.582
Sc 0
25
Sc 1
27
Sc 2
38
Alog P
3.62
Chi 0
17.9743
Chi 1
12.0664
Chi 2
10.5109
In Ch I
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1
Mol Wt
343.4230000000001
Pmi X
158.091
Energy
43.16
Sc 3 C
9
Sc 3 P
52
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
Zagreb
130
Chi 3 C
1.61436
Chi 3 P
9.36041
Chi V 0
15.2046
Chi V 1
8.37912
Chi V 2
6.36273
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
4.29585
Mol Log P
3.189700000000002
Sc 3 Ch
0
Alog P Mr
98.031
Chi 3 Ch
0
Dipole X
-1.04263
Dipole Y
0.15467
Dipole Z
-0.50465
Iac Mean
1.43315
In Ch Ikey
OKORHWXYDBSYNO-INIZCTEOSA-N
Is Chiral
0
Tcm Name
鸦片
Admet Bbb
0.159
Chi V 3 C
0.81843
Chi V 3 P
4.94261
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
71.6578
Jurs Rasa
0.80054
Jurs Rncg
0.17915
Jurs Rncs
8.5229
Jurs Rpcg
0.17954
Jurs Rpcs
1.17083
Jurs Rpsa
0.19945
Jurs Sasa
546.384
Jurs Tasa
437.404
Jurs Tpsa
108.98
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.8805
Shadow Xz
57.2132
Shadow Yz
34.4428
Shadow Nu
3.41305
Tcm Name2
YA PIAN
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1542.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.16861
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
10.207
Es Sum Ss O
15.987
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0437
Kappa 2 Am
7.63954
Kappa 3 Am
3.60957
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.814
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.738
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
6.986
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.324
Jurs Dpsa 1
-47.3908
Jurs Dpsa 3
53.3141
Jurs Fnsa 1
0.54336
Jurs Fnsa 2
-1.08627
Jurs Fnsa 3
-0.07716
Jurs Fpsa 1
0.45663
Jurs Fpsa 2
0.26716
Jurs Fpsa 3
0.02042
Jurs Pnsa 1
296.887
Jurs Pnsa 2
-593.519
Jurs Pnsa 3
-42.1553
Jurs Ppsa 1
249.497
Jurs Ppsa 3
11.1587
Jurs Wnsa 1
162.214
Jurs Wnsa 2
-324.289
Jurs Wnsa 3
-23.033
Jurs Wpsa 1
136.321
Jurs Wpsa 3
6.09695
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
50.958
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.749
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.193
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.62
Admet Ext Ppb
-2.26513
Drug Likeness
0.904
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
4
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
17
Organic Count
25
Rad Of Gyration
3.50946
Shadow Xyfrac
0.60023
Shadow Xzfrac
0.69238
Shadow Yzfrac
0.7136
Strain Energy
35.72
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
343.178
Molecular Sasa
571.088
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7937
Shadow Ylength
9.80934
Shadow Zlength
4.92044
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC
Molecular Savol
496.747
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36459
Admet Solubility
-4.414
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
Herb Alias Names
21040-59-5L-(+)-codamine(S)-(+)-codamine(+)-Codamine392KD8X3P8(S)-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYLISOQUINOLIN-7-OL(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol7-Isoquinolinol, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (1S)-(S)-1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol
Minimized Energy
7.44
Molecular Weight
343.180
Molecular Volume
292.57
Molecular Weight
343.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.172
Admet Ext Hepatotoxic
0.434178
Admet Unknown Alog P98
0
Molecular Surface Area
374.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
9.18315
Fda Maximum Daily Dose (Fdamdd)
0.950
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2227
Admet Ext Ppb Applicability#Mdpvalue
0.99298
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
9.1236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014512
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.395671
Quantitative Estimate Of Drug Likeness（Qed）
0.904