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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18528
- Core Entity Id
- 23771
- Source Entity Count
- 1
- Preferred Name
- Erysovine
- Name En
- Pubchem Id
- 5317203
- Smiles Canonical
- COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- IHPMURIXWRKEKD-KSSFIOAISA-N
- Inchi
- InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)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)O)OC)C=C1
- Cas Id
- Ob Score
- 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
- 248.6700
- Alogp
- 2.0320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erysovine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erysovine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erysovine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erysovine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
466-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517778
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517778
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094136
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094136
Role
alias
Source
itcmdb_public
Preferred
No
Name
鼠尾草花刺桐; 鼠尾草花刺桐; 福克刺桐; 刺桐; 刺桐; 乔木刺桐; 乔木刺桐; 福克刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU WEI CAO HUA CI TONG; SHU WEI CAO HUA CI TONG; FU KE CI TONG; CI TONG; CI TONG; QIAO MU CI TONG; QIAO MU CI TONG; FU KE CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Salviaflower Coralbean*; Salviaflower Coralbean*; FoIkers CoraIbean* ; Coral-tree; Coral-tree; HimaIayan· CoraIbean ; HimaIayan· CoraIbean ; Folk Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol466-72-8CHEMBL517778NS00094136鼠尾草花刺桐; 鼠尾草花刺桐; 福克刺桐; 刺桐; 刺桐; 乔木刺桐; 乔木刺桐; 福克刺桐SHU WEI CAO HUA CI TONG; SHU WEI CAO HUA CI TONG; FU KE CI TONG; CI TONG; CI TONG; QIAO MU CI TONG; QIAO MU CI TONG; FU KE CI TONGSalviaflower Coralbean*; Salviaflower Coralbean*; FoIkers CoraIbean* ; Coral-tree; Coral-tree; HimaIayan· CoraIbean ; HimaIayan· CoraIbean ; Folk Coralbean*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025677
Npass
NPC133011
Tcmid
7327
Tcm Id
22565225664529
Pub Chem
5317203
Tcmbank
TCMBANKIN018991TCMBANKIN052861
Etcm Ingredient
Erysovine
Itcmdb Generated
ITX-INGREDIENT-4EE44645BD05ITX-INGREDIENT-F73B644249D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1867
Jx
1.85391
Jy
1.92232
Bic
0.85322
Cic
0.27272
Phi
3.23609
Sic
0.93884
Log D
1.673
Sc 0
22
Sc 1
25
Sc 2
38
Alog P
2.032
Chi 0
15.3196
Chi 1
10.685
Chi 2
9.70025
In Ch I
InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)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
299.37
Pmi X
181.865
Energy
47.61
Sc 3 C
11
Sc 3 P
58
Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1
Zagreb
126
Chi 3 C
1.62946
Chi 3 P
9.23233
Chi V 0
13.0035
Chi V 1
7.75831
Chi V 2
6.23435
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
2.3691
Sc 3 Ch
0
Alog P Mr
87.669
Chi 3 Ch
0
Dipole X
-1.59698
Dipole Y
-0.03545
Dipole Z
-0.19357
Iac Mean
1.42505
In Ch Ikey
IHPMURIXWRKEKD-KSSFIOAISA-N
Is Chiral
0
Tcm Name
鼠尾草花刺桐; 鼠尾草花刺桐; 福克刺桐; 刺桐; 刺桐; 乔木刺桐; 乔木刺桐; 福克刺桐
Admet Bbb
-0.191
Chi V 3 C
0.89147
Chi V 3 P
5.34009
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
0.79961
Jurs Rncg
0.22295
Jurs Rncs
4.9211
Jurs Rpcg
0.22588
Jurs Rpcs
1.47304
Jurs Rpsa
0.20038
Jurs Sasa
462.743
Jurs Tasa
370.018
Jurs Tpsa
92.7248
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
73.9019
Shadow Xz
45.4091
Shadow Yz
43.2011
Shadow Nu
1.86418
Tcm Name2
SHU WEI CAO HUA CI TONG; SHU WEI CAO HUA CI TONG; FU KE CI TONG; CI TONG; CI TONG; QIAO MU CI TONG; QIAO MU CI TONG; FU KE CI TONG
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2867.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.60905
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
10.284
Es Sum Ss O
10.886
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
3.887
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.241
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.629
Es Sum Dss C
1.325
Es Sum S Ch3
3.356
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.506
Jurs Dpsa 1
-8.67364
Jurs Dpsa 3
46.3621
Jurs Fnsa 1
0.50937
Jurs Fnsa 2
-0.86179
Jurs Fnsa 3
-0.08412
Jurs Fpsa 1
0.49062
Jurs Fpsa 2
0.22763
Jurs Fpsa 3
0.01607
Jurs Pnsa 1
235.708
Jurs Pnsa 2
-398.783
Jurs Pnsa 3
-38.9247
Jurs Ppsa 1
227.035
Jurs Ppsa 3
7.43741
Jurs Wnsa 1
109.072
Jurs Wnsa 2
-184.534
Jurs Wnsa 3
-18.0121
Jurs Wpsa 1
105.059
Jurs Wpsa 3
3.44161
Num Pi Bonds
0
Tcm Name En
Salviaflower Coralbean*; Salviaflower Coralbean*; FoIkers CoraIbean* ; Coral-tree; Coral-tree; HimaIayan· CoraIbean ; HimaIayan· CoraIbean ; Folk Coralbean*
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
3.855
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.104
Es Sum Sss Nh
0
Es Sum Ssss C
-0.16
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.032
Admet Ext Ppb
-3.22242
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
3
Es Count Dss C
1
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
2.43464
Shadow Xyfrac
0.61929
Shadow Xzfrac
0.62658
Shadow Yzfrac
0.67487
Strain Energy
20.92
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
299.152
Molecular Sasa
489.881
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6232
Shadow Ylength
10.2667
Shadow Zlength
6.23498
Admet Bbb Level
2
Isomeric Smiles
CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1
Molecular Savol
427.736
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.43367
Admet Solubility
-3.428
Canonical Smiles
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1
Herb Alias Names
(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo(7a,1-a)isoquinolin-12-ol466-72-8CHEMBL517778NS00094136
Minimized Energy
26.69
Molecular Weight
299.150
Molecular Volume
248.67
Molecular Weight
299.4 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
-3.026
Admet Ext Hepatotoxic
-0.489857
Admet Unknown Alog P98
0
Molecular Surface Area
303.07
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
0.121
Admet Ext Ppb Applicability#Md
14.4282
Fda Maximum Daily Dose (Fdamdd)
0.962
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0916
Admet Ext Ppb Applicability#Mdpvalue
0.000014
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
13.1613
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.910