ITCMDBv1
IngredientID 35143

Thebaine

C19H21NO3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35143
Core Entity Id
42248
Source Entity Count
1
Preferred Name
Thebaine
Name En
Pubchem Id
408120
Smiles Canonical
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
Molecular Formula
C19H21NO3
Molecular Weight
311.3810
Inchikey
FQXXSQDCDRQNQE-UHFFFAOYSA-N
Inchi
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
Isomeric Smiles
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
Cas Id
Ob Score
Mol Logp
2.4245
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.8390
Polar Surface Area
30.9300
Molecular Volume
259.3000
Alogp
2.1100

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-Thebaine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-thebaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thebaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thebaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thebaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thebaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦片; 罂粟; 罂粟壳; 丽春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium ; Opium Poppy; Corn Poppy; Opium Poppy Pericarp;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien
Role
alias
Source
HERB_v2
Preferred
No
Name
115-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
115-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2P9MKG8GX7
Role
alias
Source
HERB_v2
Preferred
No
Name
2P9MKG8GX7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methyl-oripavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methyl-oripavin
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL036681
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL036681
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM86803
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM86803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9519
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9519
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5308469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5308469
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7046099
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7046099
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70859209
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70859209
Role
alias
Source
itcmdb_public
Preferred
No
Name
FQXXSQDCDRQNQE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FQXXSQDCDRQNQE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Paramorphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paramorphine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10110846
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10110846
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tebain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tebain
Role
alias
Source
HERB_v2
Preferred
No
Name
Thebain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thebain
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Thebaine鸦片; 罂粟; 罂粟壳; 丽春花YA PIANOpium ; Opium Poppy; Corn Poppy; Opium Poppy Pericarp;(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien115-37-72P9MKG8GX73,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan3-O-Methyl-oripavin4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadienBBL036681BDBM86803CHEBI:9519CHEMBL5308469DTXSID7046099DTXSID70859209FQXXSQDCDRQNQE-UHFFFAOYSA-NMorphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-ParamorphineSCHEMBL10110846TebainThebain

Cross References

Trusted external identifiers retained for this final record.

Cas
115-37-7
Hit
C0441
Herb
HBIN046259HBIN046260
Npass
NPC180756NPC23127
Tcmid
2127623183
Sym Map
SMIT01643SMIT18315
Tcm Id
24034502
Pub Chem
4081205324289
Tcmbank
TCMBANKIN003894TCMBANKIN013157TCMBANKIN057411
Etcm Ingredient
Thebaine
Itcmdb Generated
ITX-INGREDIENT-43EFD6D0EDDFITX-INGREDIENT-6B1C41B592B0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.00182
Jx
1.78425
Jy
1.85701
Bic
0.80036
Cic
0.52173
Phi
2.75292
Sic
0.88466
Log D
1.351
Sc 0
23
Sc 1
27
Sc 2
43
Type
Other ingredients
Alog P
2.11
Chi 0
15.7672
Chi 1
11.2019
Chi 2
10.4177
In Ch I
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
Mol Wt
311.381
Pmi X
218.532
Energy
112.66
Sc 3 C
13
Sc 3 P
70
Smiles
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OCc(c1c(OC([H])([H])[H])c([H])c2[H])(c2C3([H])[H])[C@@]4([C@@]5([H])O1)C(=C([H])C([H])=C5OC([H])([H])[H])[C@]3([H])N(C([H])([H])[H])C([H])([H])C4([H])[H]
Zagreb
140
Chi 3 C
1.78957
Chi 3 P
10.3318
Chi V 0
13.7574
Chi V 1
8.23896
Chi V 2
6.94601
Kappa 1
15.2702
Kappa 2
5.24716
Kappa 3
1.79591
Mol Log P
2.4245
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.39
Chi 3 Ch
0
Dipole X
1.67677
Dipole Y
-0.67682
Dipole Z
-0.29719
Iac Mean
1.4207
In Ch Ikey
FQXXSQDCDRQNQE-UHFFFAOYSA-NFQXXSQDCDRQNQE-VMDGZTHMSA-N
Is Chiral
0
Suppress
0
Tcm Name
鸦片; 罂粟; 罂粟壳; 丽春花
Admet Bbb
0.021
Chi V 3 C
1.12336
Chi V 3 P
6.15674
Es Sum D O
0
Es Sum T N
0
E Adj Equ
381.629
E Adj Mag
552.659
Hba Count
3
Hbd Count
0
Iac Total
62.5108
Jurs Rasa
0.87258
Jurs Rncg
0.21566
Jurs Rncs
4.34424
Jurs Rpcg
0.20687
Jurs Rpcs
1.94865
Jurs Rpsa
0.12741
Jurs Sasa
460.583
Jurs Tasa
401.9
Jurs Tpsa
58.6833
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
70.9497
Shadow Xz
54.5063
Shadow Yz
45.3828
Shadow Nu
1.78967
Tcm Name2
YA PIAN
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8387.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.83247
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
0
Es Sum Ss O
17.72
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9317
Kappa 2 Am
4.54481
Kappa 3 Am
1.5029
Num Hdonors
0
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
4.265
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.503
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.365
Es Sum Dss C
2.402
Es Sum S Ch3
5.681
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.477
Jurs Dpsa 1
-157.709
Jurs Dpsa 3
34.1055
Jurs Fnsa 1
0.6712
Jurs Fnsa 2
-1.09186
Jurs Fnsa 3
-0.05661
Jurs Fpsa 1
0.32879
Jurs Fpsa 2
0.19703
Jurs Fpsa 3
0.01743
Jurs Pnsa 1
309.146
Jurs Pnsa 2
-502.889
Jurs Pnsa 3
-26.0733
Jurs Ppsa 1
151.437
Jurs Ppsa 3
8.03224
Jurs Wnsa 1
142.387
Jurs Wnsa 2
-231.622
Jurs Wnsa 3
-12.0089
Jurs Wpsa 1
69.7493
Jurs Wpsa 3
3.69951
Num Pi Bonds
0
Tcm Name En
Opium ; Opium Poppy; Corn Poppy; Opium Poppy Pericarp;
Admet Psa 2 D
30.142
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.182
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.393
Es Sum Sss Nh
0
Es Sum Ssss C
-0.075
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.11
Admet Ext Ppb
-5.94518
Drug Likeness
0.839
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
2
Es Count S Ch3
3
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
23
Rad Of Gyration
2.53494
Shadow Xyfrac
0.55191
Shadow Xzfrac
0.67116
Shadow Yzfrac
0.6318
Strain Energy
61.79
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
311.152
Molecular Sasa
485.095
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0558
Shadow Ylength
10.6631
Shadow Zlength
6.73628
Admet Bbb Level
1
Isomeric Smiles
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OCCN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC
Molecular Savol
422.726
Num Atom Classes
23
Num Bridge Bonds
10
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.46971
Admet Solubility
-4.241
Canonical Smiles
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
Herb Alias Names
Paramorphine115-37-7Thebain3-O-Methyl-oripavin4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien2P9MKG8GX7(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadienCHEBI:9519DTXSID7046099
Minimized Energy
50.87
Molecular Weight
311.150
Molecular Volume
259.3
Molecular Weight
311.375311.4 g/mol
Molecule Formula
C19H21NO3
Num Macro Chains
0
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
29.8686
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.937
Admet Ext Hepatotoxic
-12.8851
Admet Unknown Alog P98
0
Molecular Surface Area
307.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
30.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.061
Admet Ext Ppb Applicability#Md
14.7316
Fda Maximum Daily Dose (Fdamdd)
0.864
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5285
Admet Ext Ppb Applicability#Mdpvalue
0.000003
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
14.2671
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.839