Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 11Target: 14Links: 38
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14972
- Core Entity Id
- 19806
- Source Entity Count
- 1
- Preferred Name
- Codeine
- Name En
- Pubchem Id
- 5284371
- Smiles Canonical
- CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- OROGSEYTTFOCAN-DNJOTXNNSA-N
- Inchi
- InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
- Isomeric Smiles
- CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
- Cas Id
- 76-57-3
- Ob Score
- 45.4789
- Mol Logp
- 1.5011
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7980
- Polar Surface Area
- 41.9300
- Molecular Volume
- 242.5000
- Alogp
- 1.6370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Codeine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Codeine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Codeine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Codeine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
codeine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Codeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Codeine
Role
alias
Source
HERB_v2
Preferred
No
Name
(5alpha,6alpha)-17-methyl-3-(methyloxy)-7,8-didehydro-4,5-epoxymorphinan-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol
Role
alias
Source
TCMBank
Preferred
No
Name
76-57-3
Role
alias
Source
TCMBank
Preferred
No
Name
76-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
76-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB_NC-0138
Role
alias
Source
TCMBank
Preferred
No
Name
C06174
Role
alias
Source
TCMBank
Preferred
No
Name
C1653_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
C5901_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7555
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16714
Role
alias
Source
TCMBank
Preferred
No
Name
Codein
Role
alias
Source
TCMBank
Preferred
No
Name
Codeine
Role
alias
Source
TCMBank
Preferred
No
Name
Codeine anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Codeine anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
Codeine anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codeine solution
Role
alias
Source
TCMBank
Preferred
No
Name
Codicept
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codicept
Role
alias
Source
HERB_v2
Preferred
No
Name
Codicept
Role
alias
Source
TCMBank
Preferred
No
Name
Coducept
Role
alias
Source
TCMBank
Preferred
No
Name
Coducept
Role
alias
Source
HERB_v2
Preferred
No
Name
Coducept
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-969-1
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3043
Role
alias
Source
TCMBank
Preferred
No
Name
Methylmorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylmorphine
Role
alias
Source
TCMBank
Preferred
No
Name
Methylmorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha,6-alpha)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Morphinan-6alpha-ol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Morphine 3-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Morphine monomethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Morphine monomethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Morphine monomethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphine-3-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Norcodeine, N-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Norcodine, N-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
O(3)-methylmorphine
Role
alias
Source
TCMBank
Preferred
No
Name
O3-Methylmorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
O3-Methylmorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-42851
Role
alias
Source
TCMBank
Preferred
No
Name
l-Codeine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Codeine
Role
alias
Source
TCMBank
Preferred
No
Name
l-Codeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
大红罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HONG YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bracteate Poppy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Codeine(5alpha,6alpha)-17-methyl-3-(methyloxy)-7,8-didehydro-4,5-epoxymorphinan-6-ol3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol76-57-3BB_NC-0138C06174C1653_SIGMAC5901_SIGMACCRIS 7555CHEBI:16714CodeinCodeine anhydrousCodeine solutionCodiceptCoduceptEINECS 200-969-1HSDB 3043MethylmorphineMorphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha,6-alpha)- (9CI)Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)-Morphinan-6alpha-ol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl- (8CI)Morphine 3-methyl etherMorphine monomethyl etherMorphine-3-methyl esterNorcodeine, N-methylNorcodine, N-methylO(3)-methylmorphineO3-MethylmorphineSTOCK1N-42851l-Codeine大红罂粟DA HONG YING SUBracteate Poppy*
Cross References
Trusted external identifiers retained for this final record.
Cas
76-57-3
Hit
C1249
Herb
HBIN021216
Npass
NPC43069
Tcmid
3885
Tcmsp
MOL006982
Sym Map
SMIT00258
Tcm Id
245845546
Pub Chem
5284371
Tcmbank
TCMBANKIN025420TCMBANKIN055467
Etcm Ingredient
Codeine
Itcmdb Generated
ITX-INGREDIENT-9A99F28118BDITX-INGREDIENT-AA3E65D17CB8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00488
Jx
1.77226
Jy
1.83825
Bic
0.81617
Cic
0.45454
Phi
2.53354
Sic
0.89807
Log D
0.914
Sc 0
22
Sc 1
26
Sc 2
42
Type
Other ingredients
Alog P
1.637
Chi 0
15.0601
Chi 1
10.6639
Chi 2
10.2266
In Ch I
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
Mol Wt
299.37
Pmi X
185.829
Cas Id
76-57-3
Energy
142.47
Sc 3 C
13
Sc 3 P
68
Smiles
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
Zagreb
136
Chi 3 C
1.8586
Chi 3 P
10.0099
Chi V 0
12.951
Chi V 1
8.10209
Chi V 2
7.11324
Kappa 1
14.3521
Kappa 2
4.7619
Kappa 3
1.64359
Mol Log P
1.5011
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.603
Chi 3 Ch
0
Dipole X
1.3913
Dipole Y
1.35765
Dipole Z
-0.30704
Iac Mean
1.42505
In Ch Ikey
OROGSEYTTFOCAN-DNJOTXNNSA-N
Is Chiral
0
Ob Score
45.47890545.4789050445.479
Suppress
0
Tcm Name
大红罂粟
Admet Bbb
-0.313
Chi V 3 C
1.21814
Chi V 3 P
6.35431
Es Sum D O
0
Es Sum T N
0
E Adj Equ
366.043
E Adj Mag
536.955
Hba Count
2
Hbd Count
1
Iac Total
61.2772
Jurs Rasa
0.81769
Jurs Rncg
0.22893
Jurs Rncs
10.5965
Jurs Rpcg
0.20973
Jurs Rpcs
0.81048
Jurs Rpsa
0.1823
Jurs Sasa
435.677
Jurs Tasa
356.251
Jurs Tpsa
79.4253
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
65.5798
Shadow Xz
49.7205
Shadow Yz
44.3825
Shadow Nu
1.78426
Tcm Name2
DA HONG YING SU
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1543.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.96805
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
10.554
Es Sum Ss O
11.834
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2584
Kappa 2 Am
4.20397
Kappa 3 Am
1.40988
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.204
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.356
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.172
Es Sum Dss C
0
Es Sum S Ch3
3.907
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.472
Jurs Dpsa 1
-198.015
Jurs Dpsa 3
43.1875
Jurs Fnsa 1
0.72724
Jurs Fnsa 2
-1.2269
Jurs Fnsa 3
-0.08368
Jurs Fpsa 1
0.27275
Jurs Fpsa 2
0.1429
Jurs Fpsa 3
0.01545
Jurs Pnsa 1
316.846
Jurs Pnsa 2
-534.53
Jurs Pnsa 3
-36.4534
Jurs Ppsa 1
118.831
Jurs Ppsa 3
6.73411
Jurs Wnsa 1
138.042
Jurs Wnsa 2
-232.882
Jurs Wnsa 3
-15.8819
Jurs Wpsa 1
51.7718
Jurs Wpsa 3
2.93389
Num Pi Bonds
0
Tcm Name En
Bracteate Poppy*
Admet Psa 2 D
42.028
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.132
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.197
Es Sum Sss Nh
0
Es Sum Ssss C
-0.081
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.637
Admet Ext Ppb
-40.0778
Drug Likeness
0.798
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
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
22
Organic Count
22
Rad Of Gyration
2.29511
Shadow Xyfrac
0.54754
Shadow Xzfrac
0.60848
Shadow Yzfrac
0.66117
Strain Energy
107.65
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
299.152
Molecular Sasa
460.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0746
Shadow Ylength
9.9193
Shadow Zlength
6.76726
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
Molecular Savol
401.357
Molecule Weight
299.4
Num Atom Classes
22
Num Bridge Bonds
10
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.64598
Admet Solubility
-3.431
Canonical Smiles
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
Herb Alias Names
MethylmorphineCodeine anhydrousCodiceptCoduceptl-Codeine76-57-3Morphine monomethyl etherO3-Methylmorphine(-)-Codeine
Minimized Energy
34.82
Molecular Weight
299.150
Molecular Volume
242.5
Molecular Weight
299.36
Molecule Formula
C18H21NO3
Num Macro Chains
0
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.686
Admet Ext Hepatotoxic
-38.7117
Admet Unknown Alog P98
0
Molecular Surface Area
286.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
10.8658
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2612
Admet Ext Ppb Applicability#Mdpvalue
0.55688
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
10.0331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083779
Quantitative Estimate Of Drug Likeness（Qed）
0.798