ITCMDBv1
IngredientID 33396

Sinoacutine

C19H21NO4

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33396
Core Entity Id
40312
Source Entity Count
1
Preferred Name
Sinoacutine
Name En
Pubchem Id
165181
Smiles Canonical
CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Molecular Formula
C19H21NO4
Molecular Weight
327.3800
Inchikey
GVTRUVGBZQJVTF-ORAYPTAESA-N
Inchi
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1
Isomeric Smiles
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
Cas Id
Ob Score
17.4969
Mol Logp
1.9382
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8990
Polar Surface Area
59.0000
Molecular Volume
261.3600
Alogp
1.3570

Names

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

Name
(?)-Salutaridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(−)-Salutaridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Floripavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Floripavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Floripavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Floripavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salutaridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salutaridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salutaridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinoacutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinoacutine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinoacutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinoacutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinoacutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
salutaridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
细深山紫堇; 青风藤; 紫花鱼灯草; 菊花黄连; 血散薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸦片; 香巴豆; 罂粟; 假近东罂粟; 大红罂粟; 益康巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHEN SHAN ZI JIN; QING FENG TENG; ZI HUA YU DENG CAO; JU HUA HUANG LIAN; XUE SAN SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YA PIAN; XIANG BA DOU; YING SU; JIN DONG YING SU; DA HONG YING SU; YI KANG BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium; Balsam Croton*; Opium Poppy; Oriental Poppy; Bracteate Poppy*; Salutary Croton*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tenuous Corydalis*; Orientvine; Incised CorydaIis; Yellowflower Corydalis; DieIs Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-salutaridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-salutaridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Sinoacutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-salutaridine
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1005309-77-2
Role
alias
Source
TCMBank
Preferred
No
Name
1369-69-3
Role
alias
Source
TCMBank
Preferred
No
Name
17039-45-1
Role
alias
Source
TCMBank
Preferred
No
Name
1936-18-1
Role
alias
Source
TCMBank
Preferred
No
Name
1936-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1936-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4090-18-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4090-18-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
716342-86-8
Role
alias
Source
TCMBank
Preferred
No
Name
7UOY4F98SF
Role
alias
Source
itcmdb_public
Preferred
No
Name
7UOY4F98SF
Role
alias
Source
HERB_v2
Preferred
No
Name
7X10PRH74D
Role
alias
Source
HERB_v2
Preferred
No
Name
7X10PRH74D
Role
alias
Source
itcmdb_public
Preferred
No
Name
7X10PRH74D
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50378615
Role
alias
Source
TCMBank
Preferred
No
Name
C05179
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17225
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17225
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL404097
Role
alias
Source
TCMBank
Preferred
No
Name
Floripavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Floripavine
Role
alias
Source
TCMBank
Preferred
No
Name
Floripavine
Role
alias
Source
HERB_v2
Preferred
No
Name
GVTRUVGBZQJVTF-YJYMSZOUSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8325
Role
alias
Source
TCMBank
Preferred
No
Name
Morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SALUTARIDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SALUTARIDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SALUTARIDINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SALUTARIDINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL563455
Role
alias
Source
TCMBank
Preferred
No
Name
Sinoacutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinoacutin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinoacutin
Role
alias
Source
TCMBank
Preferred
No
Name
Sinoacutine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7UOY4F98SF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7UOY4F98SF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7X10PRH74D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7X10PRH74D
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7X10PRH74D
Role
alias
Source
HERB_v2
Preferred
No
Name
sinoacutine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(?)-Salutaridine(−)-SalutaridineFloripavineSalutaridine细深山紫堇; 青风藤; 紫花鱼灯草; 菊花黄连; 血散薯鸦片; 香巴豆; 罂粟; 假近东罂粟; 大红罂粟; 益康巴豆XI SHEN SHAN ZI JIN; QING FENG TENG; ZI HUA YU DENG CAO; JU HUA HUANG LIAN; XUE SAN SHUYA PIAN; XIANG BA DOU; YING SU; JIN DONG YING SU; DA HONG YING SU; YI KANG BA DOUOpium; Balsam Croton*; Opium Poppy; Oriental Poppy; Bracteate Poppy*; Salutary Croton*Tenuous Corydalis*; Orientvine; Incised CorydaIis; Yellowflower Corydalis; DieIs Stephania(+)-salutaridine(-)-Sinoacutine(-)-salutaridine(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one1005309-77-21369-69-317039-45-11936-18-14-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one4090-18-05,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one716342-86-87UOY4F98SF7X10PRH74DBDBM50378615C05179CHEBI:17225CHEMBL404097GVTRUVGBZQJVTF-YJYMSZOUSA-NHSDB 8325Morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-SALUTARIDINSALUTARIDINE [MI]SCHEMBL563455SinoacutinUNII-7UOY4F98SFUNII-7X10PRH74D

Cross References

Trusted external identifiers retained for this final record.

Cas
1936-18-14090-18-0
Herb
HBIN026597HBIN042884HBIN044088
Npass
NPC255607NPC3375
Tcmid
19185252857836
Tcmsp
MOL001697MOL001779MOL009334
Sym Map
SMIT04068SMIT10479SMIT18821SMIT19938
Tcm Id
23910945
Pub Chem
1651815408233625160821366
Tcmbank
TCMBANKIN043297TCMBANKIN053861TCMBANKIN057252TCMBANKIN061365
Etcm Ingredient
FloripavineSinoacutinesalutaridine
Itcmdb Generated
ITX-INGREDIENT-07858348A99FITX-INGREDIENT-57504803C5D9ITX-INGREDIENT-A20ACEBC271BITX-INGREDIENT-B758D3832F24ITX-INGREDIENT-BA8543523B94ITX-INGREDIENT-C604F1850751ITX-INGREDIENT-DE3A326DD63F

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.168294.25162
Jx
1.802121.97455
Jy
1.868492.05127
Bic
0.826320.8357
Cic
0.333330.41666
Phi
2.568553.50976
Sic
0.909120.92729
Log D
0.3611.872
Sc 0
24
Sc 1
2728
Sc 2
4247
Type
Other ingredients
Alog P
1.3571.913
Chi 0
16.85317.0601
Chi 1
11.481211.5132
Chi 2
10.731311.2793
In Ch I
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1
Mol Wt
327.3800000000001
Pmi X
197.456266.55
Energy
117.25196.77
Sc 3 C
1317
Sc 3 P
6477
Smiles
CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC[C@@]12([H])[C@@]3(C([H])([H])N1C([H])([H])[H])C([H])([H])[C@@]4(C2=C([H])C(=O)C(OC([H])([H])[H])=C4[H])c(c(O[H])c(OC([H])([H])[H])c([H])c5[H])c35c1(OC([H])([H])[H])c([H])c([H])c(C([H])([H])[C@](N(C([H])([H])C2([H])[H])C([H])([H])[H])([H])C(=C([H])C(=O)C(OC([H])([H])[H])=C3[H])[C@]234)c4c1O[H]
Zagreb
138150
Chi 3 C
2.038392.47409
Chi 3 P
10.137710.9248
Chi V 0
13.920114.1272
Chi V 1
8.127518.14352
Chi V 2
6.749087.33755
Kappa 1
16.193917.4156
Kappa 2
5.039386.31065
Kappa 3
1.714282.48144
Mol Log P
1.9382
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
90.97893.265
Chi 3 Ch
0
Dipole X
-0.791610.01712
Dipole Y
0.226141.22963
Dipole Z
-0.04719-0.85617
Iac Mean
1.470751.48623
In Ch Ikey
GVTRUVGBZQJVTF-ORAYPTAESA-NGVTRUVGBZQJVTF-YJYMSZOUSA-N
Is Chiral
0
Ob Score
17.4968552917.49763.38863.3884306863.388431
Suppress
01
Tcm Name
紫花鱼灯草细深山紫堇; 青风藤; 紫花鱼灯草; 菊花黄连; 血散薯鸦片; 香巴豆; 罂粟; 假近东罂粟; 大红罂粟; 益康巴豆
Admet Bbb
-0.502-0.673
Chi V 3 C
1.119111.53594
Chi V 3 P
5.698386.36993
Es Sum D O
12.35912.366
Es Sum T N
0
E Adj Equ
375.786414.789
E Adj Mag
536.955616.131
Hba Count
3
Hbd Count
1
Iac Total
63.908166.1841
Jurs Rasa
0.743150.74613
Jurs Rncg
0.190090.19196
Jurs Rncs
5.866036.41719
Jurs Rpcg
0.276790.2952
Jurs Rpcs
0.855592.07248
Jurs Rpsa
0.253860.25684
Jurs Sasa
483.278486.847
Jurs Tasa
359.149363.255
Jurs Tpsa
123.592124.128
Num Atoms
24
Num Bonds
2728
Num Rings
45
Shadow Xy
74.552781.6289
Shadow Xz
51.799453.6015
Shadow Yz
44.370645.6069
Shadow Nu
1.671112.17776
Tcm Name2
XI SHEN SHAN ZI JIN; QING FENG TENG; ZI HUA YU DENG CAO; JU HUA HUANG LIAN; XUE SAN SHUYA PIAN; XIANG BA DOU; YING SU; JIN DONG YING SU; DA HONG YING SU; YI KANG BA DOUZI HUA YU DENG CAO
V Adj Equ
258.546265.034
V Adj Mag
310.764325.212
Mol2 Path
/TCM_database/2003_3d_all/3103.mol2/TCM_database/2003_3d_all/7741.mol2/TCM_database/2007_3d_all/19200.mol2
Reference
6, 6586, 658, 3083, 5501
Chi V 3 Ch
0
Dipole Mag
0.885691.46316
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
10.8510.86
Es Sum Ss O
10.63910.653
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.544415.7211
Kappa 2 Am
4.238425.35803
Kappa 3 Am
1.38712.0274
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
01
Num Rings5
02
Num Rings6
24
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.8323.92
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.5942.73
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.6133.645
Es Sum Dss C
1.2961.343
Es Sum S Ch3
5.1545.168
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.2842.288
Jurs Dpsa 1
-102.821-177.506
Jurs Dpsa 3
51.238852.027
Jurs Fnsa 1
0.605590.68364
Jurs Fnsa 2
-1.12914-1.28716
Jurs Fnsa 3
-0.08707-0.0897
Jurs Fpsa 1
0.316350.3944
Jurs Fpsa 2
0.222860.29632
Jurs Fpsa 3
0.016320.01979
Jurs Pnsa 1
294.834330.392
Jurs Pnsa 2
-549.715-622.053
Jurs Pnsa 3
-42.3884-43.3474
Jurs Ppsa 1
152.886192.013
Jurs Ppsa 3
7.891489.63858
Jurs Wnsa 1
143.539159.671
Jurs Wnsa 2
-267.627-300.624
Jurs Wnsa 3
-20.6367-20.9488
Jurs Wpsa 1
73.886493.4812
Jurs Wpsa 3
3.813774.69252
Num Pi Bonds
0
Tcm Name En
Incised CorydalisOpium; Balsam Croton*; Opium Poppy; Oriental Poppy; Bracteate Poppy*; Salutary Croton*Tenuous Corydalis*; Orientvine; Incised CorydaIis; Yellowflower Corydalis; DieIs Stephania
Admet Psa 2 D
59.328
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
1.8022.458
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.1640.218
Es Sum Sss Nh
0
Es Sum Ssss C
-0.498
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.3571.913
Admet Ext Ppb
-7.41087-7.42168
Drug Likeness
0.899
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
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
5
Num Fragments
1
Num Hydrogens
1921
Num Ring Bonds
2021
Organic Count
24
Rad Of Gyration
2.660992.91835
Shadow Xyfrac
0.578840.64482
Shadow Xzfrac
0.600690.65395
Shadow Yzfrac
0.641320.7043
Strain Energy
162.0627.12
Es Count Ss Ch2
23
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
12
Es Count Ssss N
0
Molecular Mass
325.131327.147
Molecular Sasa
471.981507.719
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.211313.1339
Shadow Ylength
10.73729.46798
Shadow Zlength
6.030897.30731
Admet Bbb Level
23
Isomeric Smiles
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OCCN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Molecular Savol
414.48444.257
Molecule Weight
325.39329.43
Num Atom Classes
24
Num Bridge Bonds
108
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30598-4.9769
Admet Solubility
-3.344-3.555
Canonical Smiles
CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Herb Alias Names
SalutaridineSinoacutine1936-18-1(+)-salutaridineUNII-7X10PRH74DSALUTARIDIN7X10PRH74DCHEBI:17225SALUTARIDINE [MI]
Minimized Energy
34.7190.13
Molecular Weight
325.130327.150329.160
Molecular Volume
261.36271.31
Molecular Weight
325.358327.37327.374
Num Macro Chains
0
Molecular Formula
C19H19NO4C19H21NO4C19H23NO4
Molecular Formula
C19H19NO4C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
2728
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4068.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
86.1786
Num Bridge Head Atoms
2
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.643-2.84
Admet Ext Hepatotoxic
-5.9764-7.16791
Admet Unknown Alog P98
0
Molecular Surface Area
317.35332.58
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
5
Molecular Polar Surface Area
59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1690.182
Admet Ext Ppb Applicability#Md
14.610714.7477
Fda Maximum Daily Dose (Fdamdd)
0.7120.8490.912
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.507515.6802
Admet Ext Ppb Applicability#Mdpvalue
0.0000030.000005
Molecular Fractional Polar Surface Area
0.1770.185
Admet Ext Hepatotoxic Applicability#Md
12.328312.4381
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000250.00004
Quantitative Estimate Of Drug Likeness（Qed）
0.9010.903