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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18521
- Core Entity Id
- 23764
- Source Entity Count
- 1
- Preferred Name
- Erysonine
- Name En
- Pubchem Id
- 442218
- Smiles Canonical
- COC1=C(C=C2CCN3CC=C4C3(C2=C1)CC(C=C4)O)O
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.3430
- Inchikey
- OOQFZQDSQKMUFW-GUYCJALGSA-N
- Inchi
- InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O
- Cas Id
- 1968782
- Ob Score
- Mol Logp
- 1.7150
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8250
- Polar Surface Area
- 52.9300
- Molecular Volume
- 234.2600
- Alogp
- 1.6240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erysonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erysonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erysonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7290-05-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7290-05-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CGB
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGB
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09422
Role
alias
Source
HERB_v2
Preferred
No
Name
C09422
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4837
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4837
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331774
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331774
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094847
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094847
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106500
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106500
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑刺刺桐;加勒比刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI CI CI TONG;JIA LE BI CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blackstick Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diol7290-05-3AC1L9CGBC09422CHEBI:4837DTXSID90331774NS00094847Q27106500黑刺刺桐;加勒比刺桐HEI CI CI TONG;JIA LE BI CI TONGBlackstick Coralbean*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025670
Npass
NPC208432
Tcmid
7323
Tcm Id
4533
Pub Chem
442218
Tcmbank
TCMBANKIN009357TCMBANKIN052860
Itcmdb Generated
ITX-INGREDIENT-02EBFDF5E11A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20184
Jx
1.90258
Jy
1.96615
Bic
0.86493
Cic
0.19047
Phi
2.84283
Sic
0.95663
Log D
1.623
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
1.624
Chi 0
14.6125
Chi 1
10.147
Chi 2
9.53115
In Ch I
InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1
Mol Wt
285.343
Pmi X
157.476
Cas Id
1968782
Energy
53.9
Sc 3 C
11
Sc 3 P
56
Smiles
COC1=C(C=C2CCN3CC=C4C3(C2=C1)CC(C=C4)O)O
Zagreb
122
Chi 3 C
1.71401
Chi 3 P
8.79932
Chi V 0
12.0424
Chi V 1
7.37256
Chi V 2
6.02754
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
1.715
Sc 3 Ch
0
Alog P Mr
82.918
Chi 3 Ch
0
Dipole X
-1.82436
Dipole Y
0.69956
Dipole Z
-0.71418
Iac Mean
1.44811
In Ch Ikey
OOQFZQDSQKMUFW-GUYCJALGSA-N
Is Chiral
0
Tcm Name
黑刺刺桐;加勒比刺桐
Admet Bbb
-0.505
Chi V 3 C
0.90065
Chi V 3 P
5.05279
Es Sum D O
0
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
1
Hbd Count
2
Iac Total
57.9247
Jurs Rasa
0.7317
Jurs Rncg
0.22824
Jurs Rncs
11.3473
Jurs Rpcg
0.2472
Jurs Rpcs
1.97031
Jurs Rpsa
0.26829
Jurs Sasa
436.702
Jurs Tasa
319.539
Jurs Tpsa
117.163
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
69.3323
Shadow Xz
42.3153
Shadow Yz
39.5791
Shadow Nu
1.79875
Tcm Name2
HEI CI CI TONG;JIA LE BI CI TONG
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2863.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.08031
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
20.211
Es Sum Ss O
5.294
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2201
Kappa 2 Am
4.51579
Kappa 3 Am
1.7051
Num Hdonors
2
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
3.766
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.006
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.158
Es Sum Dss C
1.251
Es Sum S Ch3
1.57
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.424
Jurs Dpsa 1
-115.472
Jurs Dpsa 3
54.6472
Jurs Fnsa 1
0.6322
Jurs Fnsa 2
-1.07716
Jurs Fnsa 3
-0.11291
Jurs Fpsa 1
0.36779
Jurs Fpsa 2
0.15604
Jurs Fpsa 3
0.01223
Jurs Pnsa 1
276.087
Jurs Pnsa 2
-470.395
Jurs Pnsa 3
-49.3046
Jurs Ppsa 1
160.615
Jurs Ppsa 3
5.34255
Jurs Wnsa 1
120.568
Jurs Wnsa 2
-205.422
Jurs Wnsa 3
-21.5314
Jurs Wpsa 1
70.1409
Jurs Wpsa 3
2.3331
Num Pi Bonds
0
Tcm Name En
Blackstick Coralbean*
Admet Psa 2 D
53.913
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.43
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.437
Es Sum Sss Nh
0
Es Sum Ssss C
-0.262
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.624
Admet Ext Ppb
-1.62672
Drug Likeness
0.825
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
1
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
19
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.35338
Shadow Xyfrac
0.65241
Shadow Xzfrac
0.60361
Shadow Yzfrac
0.66992
Strain Energy
22.04
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
285.136
Molecular Sasa
463.33
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2293
Shadow Ylength
9.46367
Shadow Zlength
6.24283
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O
Molecular Savol
406.05
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.29776
Admet Solubility
-2.706
Canonical Smiles
COC1=C(C=C2CCN3CC=C4C3(C2=C1)CC(C=C4)O)O
Herb Alias Names
7290-05-3(2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diolC09422AC1L9CGBCHEBI:4837DTXSID90331774NS00094847Q27106500
Minimized Energy
31.86
Molecular Volume
234.26
Molecular Weight
285.34 g/mol
Num Macro Chains
0
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
88.8103
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.436
Admet Ext Hepatotoxic
-0.292297
Admet Unknown Alog P98
0
Molecular Surface Area
278.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
14.2458
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6763
Admet Ext Ppb Applicability#Mdpvalue
0.000033
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
12.8514
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000059
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004