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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34776
- Core Entity Id
- 41844
- Source Entity Count
- 1
- Preferred Name
- Tecomanine
- Name En
- Pubchem Id
- 442553
- Smiles Canonical
- CC1CN(CC2C1=CC(=O)C2C)C
- Molecular Formula
- C11H17NO
- Molecular Weight
- 179.2630
- Inchikey
- QGCAKXUASFKRJA-NRPADANISA-N
- Inchi
- InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1
- Isomeric Smiles
- C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3293
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5590
- Polar Surface Area
- 20.3100
- Molecular Volume
- 166.6900
- Alogp
- 1.4230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tecomanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tecomanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tecomanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tecomanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-2-pyrindin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-2-pyrindin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6878-83-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6878-83-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D2H
Role
alias
Source
HERB_v2
Preferred
No
Name
C09988
Role
alias
Source
HERB_v2
Preferred
No
Name
C09988
Role
alias
Source
itcmdb_public
Preferred
No
Name
MI229I6Q2X
Role
alias
Source
itcmdb_public
Preferred
No
Name
MI229I6Q2X
Role
alias
Source
HERB_v2
Preferred
No
Name
TECOMANIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
TECOMANIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Tecomine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tecomine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MI229I6Q2X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-MI229I6Q2X
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄钟花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG ZHONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FIorida YeI Iowtrumpet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-2-pyrindin-6-one6878-83-7AC1L9D2HC09988MI229I6Q2XTECOMANINTecomineUNII-MI229I6Q2X黄钟花HUANG ZHONG HUAFIorida YeI Iowtrumpet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045826
Npass
NPC271647
Tcmid
20880
Tcm Id
25006608
Pub Chem
442553
Tcmbank
TCMBANKIN008430TCMBANKIN057352
Etcm Ingredient
Tecomanine
Itcmdb Generated
ITX-INGREDIENT-5023BA2724F0ITX-INGREDIENT-B47DB75FD8D9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18083
Jx
2.21344
Jy
2.27354
Bic
0.7952
Cic
0.5196
Phi
2.02777
Sic
0.85958
Log D
0.122
Sc 0
13
Sc 1
14
Sc 2
21
Alog P
1.423
Chi 0
9.58542
Chi 1
6.09222
Chi 2
5.95367
In Ch I
InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1
Mol Wt
179.263
Pmi X
52.9382
Energy
26.93
Sc 3 C
6
Sc 3 P
28
Smiles
CC1CN(CC2C1=CC(=O)C2C)C
Zagreb
70
Chi 3 C
1.22469
Chi 3 P
4.94639
Chi V 0
8.57907
Chi V 1
5.03169
Chi V 2
4.56413
Kappa 1
9.55102
Kappa 2
3.29251
Kappa 3
1.53061
Mol Log P
1.3293
Sc 3 Ch
0
Alog P Mr
54.538
Chi 3 Ch
0
Dipole X
0.05613
Dipole Y
-2.305
Dipole Z
0.11146
Iac Mean
1.3222
In Ch Ikey
QGCAKXUASFKRJA-NRPADANISA-N
Is Chiral
0
Tcm Name
黄钟花
Admet Bbb
-0.041
Chi V 3 C
0.87651
Chi V 3 P
3.45235
Es Sum D O
11.497
Es Sum T N
0
E Adj Equ
146.921
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
39.6661
Jurs Rasa
0.84435
Jurs Rncg
0.3763
Jurs Rncs
2.88062
Jurs Rpcg
0.8025
Jurs Rpcs
4.458
Jurs Rpsa
0.15564
Jurs Sasa
343.828
Jurs Tasa
290.315
Jurs Tpsa
53.5137
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
53.0855
Shadow Xz
31.2051
Shadow Yz
26.1264
Shadow Nu
2.46175
Tcm Name2
HUANG ZHONG HUA
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8224.mol2
Reference
1437
Chi V 3 Ch
0
Dipole Mag
2.30836
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.94597
Kappa 2 Am
2.94669
Kappa 3 Am
1.33256
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.895
Es Sum Dss C
1.734
Es Sum S Ch3
6.421
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.335
Jurs Dpsa 1
-202.294
Jurs Dpsa 3
25.3226
Jurs Fnsa 1
0.79417
Jurs Fnsa 2
-0.64402
Jurs Fnsa 3
-0.06956
Jurs Fpsa 1
0.20582
Jurs Fpsa 2
0.04068
Jurs Fpsa 3
0.00409
Jurs Pnsa 1
273.061
Jurs Pnsa 2
-221.43
Jurs Pnsa 3
-23.9141
Jurs Ppsa 1
70.7672
Jurs Ppsa 3
1.4086
Jurs Wnsa 1
93.8861
Jurs Wnsa 2
-76.1338
Jurs Wnsa 3
-8.22233
Jurs Wpsa 1
24.3318
Jurs Wpsa 3
0.48431
Num Pi Bonds
0
Tcm Name En
FIorida YeI Iowtrumpet
Admet Psa 2 D
20.653
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.158
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.29
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.423
Admet Ext Ppb
-2.9602
Drug Likeness
0.559
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
1.71617
Shadow Xyfrac
0.6124
Shadow Xzfrac
0.7535
Shadow Yzfrac
0.74197
Strain Energy
5.54
Es Count Ss Ch2
2
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
179.131
Molecular Sasa
352.159
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.097
Shadow Ylength
8.58509
Shadow Zlength
4.10155
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C
Molecular Savol
303.338
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.08167
Admet Solubility
-2.615
Canonical Smiles
CC1CN(CC2C1=CC(=O)C2C)C
Herb Alias Names
Tecomine6878-83-7(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-oneMI229I6Q2XC09988AC1L9D2HUNII-MI229I6Q2X1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-2-pyrindin-6-oneTECOMANIN
Minimized Energy
21.39
Molecular Weight
179.130
Molecular Volume
166.69
Molecular Weight
179.26 g/mol
Num Macro Chains
0
Molecular Formula
C11H17NO
Molecular Formula
C11H17NO
Molecular Formula
C11H17NO
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.019
Admet Ext Hepatotoxic
-4.37309
Admet Unknown Alog P98
0
Molecular Surface Area
204.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
20.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
9.2728
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2287
Admet Ext Ppb Applicability#Mdpvalue
0.990038
Molecular Fractional Polar Surface Area
0.099
Admet Ext Hepatotoxic Applicability#Md
10.6703
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.082899
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016762
Quantitative Estimate Of Drug Likeness（Qed）
0.525