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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18527
- Core Entity Id
- 23770
- Source Entity Count
- 1
- Preferred Name
- Erysotrine
- Name En
- Pubchem Id
- 442219
- Smiles Canonical
- COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
- Molecular Formula
- C19H23NO3
- Molecular Weight
- 313.3970
- Inchikey
- WXVSPYOOFCCEII-KXBFYZLASA-N
- Inchi
- InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1
- Isomeric Smiles
- CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
- Cas Id
- 27740-43-8
- Ob Score
- 113.8178
- Mol Logp
- 2.6721
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8580
- Polar Surface Area
- 30.9300
- Molecular Volume
- 268.2200
- Alogp
- 2.2580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erysotrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erysotrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erysotrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erysotrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erysotrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Erysotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Erysotrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
27740-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
27740-43-8
Role
alias
Source
TCMBank
Preferred
No
Name
27740-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
57JE7XNE7L
Role
alias
Source
itcmdb_public
Preferred
No
Name
57JE7XNE7L
Role
alias
Source
HERB_v2
Preferred
No
Name
C09423
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09423
Role
alias
Source
HERB_v2
Preferred
No
Name
C09423
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4838
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4838
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL442947
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL442947
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erysotrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erysotrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,2,6,7-tetradehydro-3,15,16-trimethoxy-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,2,6,7-tetradehydro-3,15,16-trimethoxy-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
erysotrine
Role
alias
Source
TCMBank
Preferred
No
Name
拴状刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUAN ZHUANG CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Suberose Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
COU QI XIAO BO
Role
alias
Source
TCMBank
Preferred
No
Name
Medlar Barberry*-GOU QI XIAO BO-枸杞小檗
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Erysotrine(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline27740-43-857JE7XNE7LC09423CHEBI:4838CHEMBL442947ErysotrinErythrinan, 1,2,6,7-tetradehydro-3,15,16-trimethoxy-, (3beta)-拴状刺桐SHUAN ZHUANG CI TONGSuberose Coralbean*COU QI XIAO BOMedlar Barberry*-GOU QI XIAO BO-枸杞小檗
Cross References
Trusted external identifiers retained for this final record.
Cas
27740-43-8
Herb
HBIN025676
Npass
NPC130926
Tcmid
7326
Tcmsp
MOL000455
Sym Map
SMIT03055
Pub Chem
442219
Tcmbank
TCMBANKIN000329TCMBANKIN055902
Etcm Ingredient
Erysotrine
Itcmdb Generated
ITX-INGREDIENT-F0DECCE43BEDITX-INGREDIENT-64310BF4C285
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93618
Jx
1.84895
Jy
1.92485
Bic
0.79451
Cic
0.58738
Phi
3.65115
Sic
0.87015
Log D
2.257
Sc 0
23
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.258
Chi 0
16.0267
Chi 1
11.223
Chi 2
9.8913
In Ch I
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1
Mol Wt
313.397
Pmi X
206.931
Cas Id
27740-43-8
Energy
87.8
Sc 3 C
11
Sc 3 P
60
Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
Zagreb
130
Chi 3 C
1.56042
Chi 3 P
9.5496
Chi V 0
13.9645
Chi V 1
8.14707
Chi V 2
6.41749
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.44444
Mol Log P
2.672100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.438
Chi 3 Ch
0
Dipole X
-1.93396
Dipole Y
2.02903
Dipole Z
-0.62138
Iac Mean
1.40383
In Ch Ikey
WXVSPYOOFCCEII-KXBFYZLASA-N
Is Chiral
0
Ob Score
113.817751113.818
Suppress
0
Tcm Name
拴状刺桐
Admet Bbb
0.067
Chi V 3 C
0.88584
Chi V 3 P
5.54477
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
0
Iac Total
64.5764
Jurs Rasa
0.87681
Jurs Rncg
0.22453
Jurs Rncs
5.00407
Jurs Rpcg
0.20623
Jurs Rpcs
1.59396
Jurs Rpsa
0.12318
Jurs Sasa
477.919
Jurs Tasa
419.048
Jurs Tpsa
58.871
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.3447
Shadow Xz
45.6217
Shadow Yz
44.2374
Shadow Nu
1.94327
Tcm Name2
SHUAN ZHUANG CI TONG
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2866.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.8711
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
16.728
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0903
Kappa 2 Am
5.56494
Kappa 3 Am
2.06022
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.321
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.319
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.771
Es Sum Dss C
1.388
Es Sum S Ch3
5.187
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.575
Jurs Dpsa 1
63.5828
Jurs Dpsa 3
36.2081
Jurs Fnsa 1
0.43347
Jurs Fnsa 2
-0.72823
Jurs Fnsa 3
-0.05601
Jurs Fpsa 1
0.56652
Jurs Fpsa 2
0.28883
Jurs Fpsa 3
0.01975
Jurs Pnsa 1
207.168
Jurs Pnsa 2
-348.032
Jurs Pnsa 3
-26.7647
Jurs Ppsa 1
270.751
Jurs Ppsa 3
9.4435
Jurs Wnsa 1
99.0096
Jurs Wnsa 2
-166.331
Jurs Wnsa 3
-12.7913
Jurs Wpsa 1
129.397
Jurs Wpsa 3
4.51322
Num Pi Bonds
0
Tcm Name En
Suberose Coralbean*
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
4.06
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.145
Es Sum Sss Nh
0
Es Sum Ssss C
-0.081
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.258
Admet Ext Ppb
-0.073988
Drug Likeness
0.858
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
3
Es Count Dss C
1
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
23
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.48267
Shadow Xyfrac
0.61171
Shadow Xzfrac
0.59887
Shadow Yzfrac
0.65451
Strain Energy
30.63
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
313.168
Molecular Sasa
516.431
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1671
Shadow Ylength
10.7949
Shadow Zlength
6.2611
Admet Bbb Level
1
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
Molecular Savol
449.422
Molecule Weight
313.43
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.14272
Admet Solubility
-4.009
Canonical Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
Herb Alias Names
27740-43-8(+)-Erysotrine(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolineCHEBI:4838Erythrinan, 1,2,6,7-tetradehydro-3,15,16-trimethoxy-, (3beta)-ErysotrinC0942357JE7XNE7LCHEMBL442947
Minimized Energy
57.17
Molecular Weight
313.170
Molecular Volume
268.22
Molecular Weight
313.39
Num Macro Chains
0
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
29.8686
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.698
Admet Ext Hepatotoxic
-0.528674
Admet Unknown Alog P98
0
Molecular Surface Area
327.14
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
30.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.057
Admet Ext Ppb Applicability#Md
13.6982
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0396
Admet Ext Ppb Applicability#Mdpvalue
0.00039
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
12.8165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004
Quantitative Estimate Of Drug Likeness（Qed）
0.858