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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18519
- Core Entity Id
- 23762
- Source Entity Count
- 1
- Preferred Name
- Erysodine
- Name En
- Pubchem Id
- 169017
- Smiles Canonical
- COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- BDIVMECULLJBMU-KSSFIOAISA-N
- Inchi
- InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
- Isomeric Smiles
- CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
- Cas Id
- 1968719
- Ob Score
- 37.3110
- Mol Logp
- 2.3691
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9100
- Polar Surface Area
- 41.9300
- Molecular Volume
- 251.4100
- Alogp
- 2.4020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,6,7-Tetradehydro-3,15-Dimethoxyerythrinan-16-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2,6,7-Tetradehydro-3,15-Dimethoxyerythrinan-16-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erysodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erysodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erysodine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erysodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乔木刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO MU CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan· CoraIbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-erysodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo[7a,1-a]isoquinolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo[7a,1-a]isoquinolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-Erythrinan-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-Erythrinan-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6WZ3T41Y11
Role
alias
Source
HERB_v2
Preferred
No
Name
6WZ3T41Y11
Role
alias
Source
itcmdb_public
Preferred
No
Name
7290-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7290-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Erysodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Erysodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erysodine
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan-16-ol, 1,2,6,7-tetradehydro-3,15-dimethoxy-, (3beta)-,erysodine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6WZ3T41Y11
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6WZ3T41Y11
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,6,7-Tetradehydro-3,15-Dimethoxyerythrinan-16-Ol乔木刺桐QIAO MU CI TONGHimaIayan· CoraIbean(+)-erysodine(12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo[7a,1-a]isoquinolin-3-ol(2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-Erythrinan-16-ol6WZ3T41Y117290-03-1ErysodinErythrinan-16-ol, 1,2,6,7-tetradehydro-3,15-dimethoxy-, (3beta)-,erysodineUNII-6WZ3T41Y11
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000678HBIN025668
Npass
NPC150543NPC82285
Tcmid
7321
Tcmsp
MOL000453
Sym Map
SMIT03053
Pub Chem
169017
Tcmbank
TCMBANKIN055900TCMBANKIN061919
Etcm Ingredient
Erysodine
Itcmdb Generated
ITX-INGREDIENT-027B114A9B2CITX-INGREDIENT-34C2AB8817F1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
1.8506
Jy
1.91861
Bic
0.79065
Cic
0.57976
Phi
3.23609
Sic
0.86999
Log D
2.402
Sc 0
22
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
2.402
Chi 0
15.3196
Chi 1
10.685
Chi 2
9.69315
In Ch I
InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
Mol Wt
299.3699999999999
Pmi X
194.832
Cas Id
1968719
Energy
52.95
Sc 3 C
11
Sc 3 P
58
Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1c1(O[H])c([H])c(C([H])([H])C([H])([H])N2[C@]34C(C([H])=C(OC([H])([H])[H])C([H])([H])C3([H])[H])=C([H])C2([H])[H])c4c([H])c1OC([H])([H])[H]
Zagreb
126
Chi 3 C
1.62946
Chi 3 P
9.27018
Chi V 0
13.0559
Chi V 1
7.79404
Chi V 2
6.21173
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
2.3691
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.974
Chi 3 Ch
0
Dipole X
-0.2689
Dipole Y
0.44251
Dipole Z
-0.14014
Iac Mean
1.42505
In Ch Ikey
BDIVMECULLJBMU-KSSFIOAISA-N
Is Chiral
0
Ob Score
37.31137.31126737.31126727
Suppress
0
Tcm Name
乔木刺桐
Admet Bbb
-0.076
Chi V 3 C
0.87858
Chi V 3 P
5.36219
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
1
Iac Total
61.2772
Jurs Rasa
0.81048
Jurs Rncg
0.22291
Jurs Rncs
8.83727
Jurs Rpcg
0.23972
Jurs Rpcs
1.79489
Jurs Rpsa
0.18951
Jurs Sasa
456.537
Jurs Tasa
370.018
Jurs Tpsa
86.5191
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
72.2448
Shadow Xz
46.339
Shadow Yz
44.2033
Shadow Nu
1.65656
Tcm Name2
QIAO MU CI TONG
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2861.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.53643
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
10.095
Es Sum Ss O
10.814
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1526
Kappa 2 Am
5.03045
Kappa 3 Am
1.88598
Num Hdonors
1
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
3.91
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.307
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.504
Es Sum Dss C
2.375
Es Sum S Ch3
3.349
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.545
Jurs Dpsa 1
-63.3326
Jurs Dpsa 3
42.1495
Jurs Fnsa 1
0.56936
Jurs Fnsa 2
-0.91479
Jurs Fnsa 3
-0.07601
Jurs Fpsa 1
0.43063
Jurs Fpsa 2
0.1884
Jurs Fpsa 3
0.01632
Jurs Pnsa 1
259.935
Jurs Pnsa 2
-417.635
Jurs Pnsa 3
-34.6979
Jurs Ppsa 1
196.602
Jurs Ppsa 3
7.45166
Jurs Wnsa 1
118.67
Jurs Wnsa 2
-190.666
Jurs Wnsa 3
-15.8409
Jurs Wpsa 1
89.7563
Jurs Wpsa 3
3.40196
Num Pi Bonds
0
Tcm Name En
HimaIayan· CoraIbean
Admet Psa 2 D
42.028
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
4.919
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.073
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.403
Admet Ext Ppb
-3.6498
Drug Likeness
0.91
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
2
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.31777
Shadow Xyfrac
0.62946
Shadow Xzfrac
0.61817
Shadow Yzfrac
0.638
Strain Energy
22.22
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
299.152
Molecular Sasa
492.037
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1435
Shadow Ylength
10.2994
Shadow Zlength
6.72689
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
Molecular Savol
428.721
Molecule Weight
299.4
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.3249
Admet Solubility
-3.753
Canonical Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
Herb Alias Names
ErysodineErysodin(+)-erysodine7290-03-16WZ3T41Y11(2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-olUNII-6WZ3T41Y111,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-Erythrinan-16-ol(12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo[7a,1-a]isoquinolin-3-ol
Minimized Energy
30.73
Molecular Weight
299.150
Molecular Volume
251.41
Molecular Weight
299.364299.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.873
Admet Ext Hepatotoxic
0.344075
Admet Unknown Alog P98
0
Molecular Surface Area
303.58
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
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
14.2726
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0726
Admet Ext Ppb Applicability#Mdpvalue
0.000029
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
12.942
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000022
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.910