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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10654
- Core Entity Id
- 15004
- Source Entity Count
- 1
- Preferred Name
- Amurine
- Name En
- Pubchem Id
- 5462433
- Smiles Canonical
- CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3640
- Inchikey
- HTAGIZQYGRLQQX-AUUYWEPGSA-N
- Inchi
- InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1
- Isomeric Smiles
- CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9527
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7900
- Polar Surface Area
- 48.0000
- Molecular Volume
- 257.9300
- Alogp
- 1.9390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4984-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4984-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09334
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09334
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2689
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2689
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60370993
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60370993
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80420146
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80420146
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2032780
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2032780
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN2032780
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN2032780
Role
alias
Source
HERB_v2
Preferred
No
Name
橘黄罂粟;黑水野罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUANG YING SU;HEI SHUI YE YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Poppy* ;Amur Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one4984-99-0C09334CHEBI:2689DTXCID60370993DTXSID80420146SCHEMBL2032780SureCN2032780橘黄罂粟;黑水野罂粟JU HUANG YING SU;HEI SHUI YE YING SUOrange Poppy* ;Amur Poppy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015927
Npass
NPC146579
Tcmid
1097
Pub Chem
5462433
Tcmbank
TCMBANKIN003912TCMBANKIN055066
Etcm Ingredient
Amurine
Itcmdb Generated
ITX-INGREDIENT-EF8102B9CBE0ITX-INGREDIENT-318D1663ECEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02205
Jx
1.72679
Jy
1.7989
Bic
0.79058
Cic
0.5629
Phi
2.94664
Sic
0.87722
Log D
1.46
Sc 0
24
Sc 1
28
Sc 2
44
Alog P
1.939
Chi 0
16.4743
Chi 1
11.6202
Chi 2
11.1297
In Ch I
InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1
Mol Wt
325.3640000000001
Pmi X
188.982
Energy
187.85
Sc 3 C
13
Sc 3 P
67
Smiles
CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
Zagreb
144
Chi 3 C
2.03423
Chi 3 P
10.5094
Chi V 0
13.7954
Chi V 1
8.28716
Chi V 2
6.96114
Kappa 1
16.1939
Kappa 2
5.75
Kappa 3
2.2642
Mol Log P
1.9527
Sc 3 Ch
0
Alog P Mr
90.875
Chi 3 Ch
0
Dipole X
1.59199
Dipole Y
-3.07874
Dipole Z
-0.84342
Iac Mean
1.48623
In Ch Ikey
HTAGIZQYGRLQQX-AUUYWEPGSA-N
Is Chiral
0
Tcm Name
橘黄罂粟;黑水野罂粟
Admet Bbb
-0.305
Chi V 3 C
1.1318
Chi V 3 P
5.88419
Es Sum D O
12.38
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
63.9081
Jurs Rasa
0.73411
Jurs Rncg
0.19165
Jurs Rncs
3.40886
Jurs Rpcg
0.25299
Jurs Rpcs
0.97766
Jurs Rpsa
0.26588
Jurs Sasa
470.477
Jurs Tasa
345.382
Jurs Tpsa
125.094
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
71.0483
Shadow Xz
52.5722
Shadow Yz
45.346
Shadow Nu
1.6825
Tcm Name2
JU HUANG YING SU;HEI SHUI YE YING SU
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/393.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.56713
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
16.535
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5444
Kappa 2 Am
4.8623
Kappa 3 Am
1.84515
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
1
Es Count T N
0
Es Sum Aa Ch
4.213
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.114
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.83
Es Sum Dss C
1.591
Es Sum S Ch3
3.696
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.343
Jurs Dpsa 1
-187.408
Jurs Dpsa 3
53.945
Jurs Fnsa 1
0.69916
Jurs Fnsa 2
-1.26063
Jurs Fnsa 3
-0.08621
Jurs Fpsa 1
0.30083
Jurs Fpsa 2
0.24729
Jurs Fpsa 3
0.02845
Jurs Pnsa 1
328.943
Jurs Pnsa 2
-593.097
Jurs Pnsa 3
-40.5565
Jurs Ppsa 1
141.534
Jurs Ppsa 3
13.3885
Jurs Wnsa 1
154.76
Jurs Wnsa 2
-279.039
Jurs Wnsa 3
-19.0809
Jurs Wpsa 1
66.5887
Jurs Wpsa 3
6.29898
Num Pi Bonds
0
Tcm Name En
Orange Poppy* ;Amur Poppy
Admet Psa 2 D
47.443
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
3.073
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.24
Es Sum Sss Nh
0
Es Sum Ssss C
-0.273
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.939
Admet Ext Ppb
-3.40206
Drug Likeness
0.79
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
3
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
5
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
24
Rad Of Gyration
3.32955
Shadow Xyfrac
0.64503
Shadow Xzfrac
0.62314
Shadow Yzfrac
0.69267
Strain Energy
171.44
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
325.131
Molecular Sasa
495.382
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9141
Shadow Ylength
9.24503
Shadow Zlength
7.08114
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC
Molecular Savol
434.676
Num Atom Classes
24
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.46788
Admet Solubility
-4.192
Canonical Smiles
CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
Herb Alias Names
4984-99-0C09334(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-oneDTXSID80420146(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(10.5.3.01,13.02,10.04,8)icosa-2,4(8),9,13,16-pentaen-15-oneSureCN2032780CHEBI:2689SCHEMBL2032780DTXCID60370993
Minimized Energy
16.41
Molecular Weight
325.130
Molecular Volume
257.93
Molecular Weight
325.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
56.7078
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.811
Admet Ext Hepatotoxic
-2.80672
Admet Unknown Alog P98
0
Molecular Surface Area
311.6
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
5
Molecular Polar Surface Area
48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
14.0718
Fda Maximum Daily Dose (Fdamdd)
0.899
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.9922
Admet Ext Ppb Applicability#Mdpvalue
0.000075
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
15.7481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.793