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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16122
- Core Entity Id
- 21089
- Source Entity Count
- 1
- Preferred Name
- Damascenine
- Name En
- Pubchem Id
- 21368
- Smiles Canonical
- CNC1=C(C=CC=C1OC)C(=O)OC
- Molecular Formula
- C10H13NO3
- Molecular Weight
- 195.2180
- Inchikey
- ZRWJIZYZTLTXJI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3
- Isomeric Smiles
- CNC1=C(C=CC=C1OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5235
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7430
- Polar Surface Area
- 47.5600
- Molecular Volume
- 160.5200
- Alogp
- 1.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damascenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Damascenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Damascenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
damascenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2TU4DLG5R3
Role
alias
Source
HERB_v2
Preferred
No
Name
2TU4DLG5R3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-2-(methylamino)benzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-2-(methylamino)benzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
483-64-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-64-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-methoxy-2-(methylamino)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-methoxy-2-(methylamino)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DAMASCENINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DAMASCENINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLDAMASCENINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLDAMASCENINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigelline
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigelline
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2TU4DLG5R3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2TU4DLG5R3
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-methoxy-2-(methylamino)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-methoxy-2-(methylamino)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
野黑种草; 黑种草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE HEI ZHONG CAO; HEI ZHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DeviI-in-a-bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2TU4DLG5R33-Methoxy-2-(methylamino)benzoic acid methyl ester483-64-7Benzoic acid, 3-methoxy-2-(methylamino)-, methyl esterDAMASCENINE [MI]METHYLDAMASCENINENigellineUNII-2TU4DLG5R3methyl 3-methoxy-2-(methylamino)benzoate野黑种草; 黑种草YE HEI ZHONG CAO; HEI ZHONG CAODeviI-in-a-bush
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022598
Npass
NPC308694
Tcmid
4613
Pub Chem
21368
Tcmbank
TCMBANKIN016600TCMBANKIN055586
Etcm Ingredient
Damascenine
Itcmdb Generated
ITX-INGREDIENT-F3EEF219A18CITX-INGREDIENT-5F0705CF0E0A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98522
Jx
3.06655
Jy
3.26079
Bic
0.71589
Cic
0.82212
Phi
3.61697
Sic
0.78406
Log D
1.477
Sc 0
14
Sc 1
14
Sc 2
18
Alog P
1.477
Chi 0
10.552
Chi 1
6.73991
Chi 2
5.22072
In Ch I
InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3
Mol Wt
195.218
Pmi X
61.2312
Energy
25.03
Sc 3 C
4
Sc 3 P
24
Smiles
CNC1=C(C=CC=C1OC)C(=O)OC
Zagreb
64
Chi 3 C
0.67453
Chi 3 P
4.63844
Chi V 0
8.45679
Chi V 1
4.17288
Chi V 2
2.62441
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
2.75
Mol Log P
1.5235
Sc 3 Ch
0
Alog P Mr
54.242
Chi 3 Ch
0
Dipole X
1.16342
Dipole Y
2.3933
Dipole Z
-0.00059
Iac Mean
1.56674
In Ch Ikey
ZRWJIZYZTLTXJI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
野黑种草; 黑种草
Admet Bbb
-0.456
Chi V 3 C
0.23526
Chi V 3 P
1.90145
Es Sum D O
11.343
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
3
Hbd Count
1
Iac Total
42.3021
Jurs Rasa
0.81325
Jurs Rncg
0.25564
Jurs Rncs
2.30083
Jurs Rpcg
0.48914
Jurs Rpcs
4.48936
Jurs Rpsa
0.18674
Jurs Sasa
357.275
Jurs Tasa
290.556
Jurs Tpsa
66.719
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
58.1139
Shadow Xz
31.8597
Shadow Yz
23.3876
Shadow Nu
3.36896
Tcm Name2
YE HEI ZHONG CAO; HEI ZHONG CAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1890.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.6611
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
9.744
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6893
Kappa 2 Am
4.73722
Kappa 3 Am
2.11618
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.198
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.728
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.382
Es Sum S Ch3
4.627
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.904
Es Sum Sss N
0
Jurs Dpsa 1
-41.3587
Jurs Dpsa 3
30.8577
Jurs Fnsa 1
0.55788
Jurs Fnsa 2
-0.75871
Jurs Fnsa 3
-0.05885
Jurs Fpsa 1
0.44211
Jurs Fpsa 2
0.26582
Jurs Fpsa 3
0.02752
Jurs Pnsa 1
199.317
Jurs Pnsa 2
-271.065
Jurs Pnsa 3
-21.0238
Jurs Ppsa 1
157.958
Jurs Ppsa 3
9.83393
Jurs Wnsa 1
71.2109
Jurs Wnsa 2
-96.8449
Jurs Wnsa 3
-7.51128
Jurs Wpsa 1
56.4345
Jurs Wpsa 3
3.51341
Num Pi Bonds
0
Tcm Name En
DeviI-in-a-bush
Admet Psa 2 D
47.971
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
4
Num H Donors
1
Admet Alog P98
1.477
Admet Ext Ppb
-0.641951
Drug Likeness
0.743
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.00483
Shadow Xyfrac
0.58855
Shadow Xzfrac
0.818
Shadow Yzfrac
0.79797
Strain Energy
21.8
Es Count Ss Ch2
0
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
195.09
Molecular Sasa
387.077
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4549
Shadow Ylength
8.61985
Shadow Zlength
3.40011
Admet Bbb Level
2
Isomeric Smiles
CNC1=C(C=CC=C1OC)C(=O)OC
Molecular Savol
338.893
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.81028
Admet Solubility
-2.143
Canonical Smiles
CNC1=C(C=CC=C1OC)C(=O)OC
Herb Alias Names
methyl 3-methoxy-2-(methylamino)benzoate483-64-7NigellineUNII-2TU4DLG5R32TU4DLG5R3METHYLDAMASCENINEDAMASCENINE [MI]3-Methoxy-2-(methylamino)benzoic acid methyl esterBenzoic acid, 3-methoxy-2-(methylamino)-, methyl ester
Minimized Energy
3.23
Molecular Weight
195.090
Molecular Volume
160.52
Molecular Weight
195.21 g/mol
Num Macro Chains
0
Molecular Formula
C10H13NO3
Molecular Formula
C10H13NO3
Molecular Formula
C10H13NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.03
Admet Ext Hepatotoxic
-5.53266
Admet Unknown Alog P98
0
Molecular Surface Area
223.71
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
12.4778
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.7674
Admet Ext Ppb Applicability#Mdpvalue
0.028484
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
13.5758
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.743