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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11615
- Core Entity Id
- 16079
- Source Entity Count
- 1
- Preferred Name
- Asimilobine
- Name En
- Pubchem Id
- 12308663
- Smiles Canonical
- COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
- Molecular Formula
- C17H17NO2
- Molecular Weight
- 267.3280
- Inchikey
- NBDNEUOVIJYCGZ-CYBMUJFWSA-N
- Inchi
- InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O
- Cas Id
- 6871-21-2
- Ob Score
- 25.3380
- Mol Logp
- 2.8107
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8350
- Polar Surface Area
- 41.4900
- Molecular Volume
- 213.6800
- Alogp
- 2.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-asimilobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asimilobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asimilobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asimilobine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asimilobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Date
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Asimilobine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-ASIMILOBINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-ASIMILOBINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Asimilobine
Role
alias
Source
itcmdb_public
Preferred
No
Name
125678-63-9
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
6871-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6871-21-2
Role
alias
Source
TCMBank
Preferred
No
Name
6871-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Asimilobine Hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Asimilobine Hydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70637
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL389271
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL469423
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469423
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4H26TGS8S
Role
alias
Source
HERB_v2
Preferred
No
Name
Q4H26TGS8S
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-(-)-asimilobine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-asimilobine大枣DA ZAOChinese Date(+)-Asimilobine(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol(R)-Asimilobine125678-63-94H-Dibenzo(de,g)quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-, (R)-6871-21-2Asimilobine HydrochlorideCHEBI:70637CHEMBL389271CHEMBL469423Q4H26TGS8SR-(-)-asimilobine
Cross References
Trusted external identifiers retained for this final record.
Cas
6871-21-2
Herb
HBIN017075HBIN017076
Npass
NPC35627NPC476573NPC81247
Tcmid
185735592
Tcmsp
MOL012974
Sym Map
SMIT13685SMIT14394
Pub Chem
1230866316087525774982
Tcmbank
TCMBANKIN010276TCMBANKIN015974TCMBANKIN054939
Etcm Ingredient
Asimilobine
Itcmdb Generated
ITX-INGREDIENT-392DA4BA1921ITX-INGREDIENT-D154954D25EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
2.06091
Jy
2.11333
Bic
0.8279
Cic
0.3
Phi
2.66969
Sic
0.93058
Log D
1.62
Sc 0
20
Sc 1
23
Sc 2
34
Alog P
2.805
Chi 0
13.6899
Chi 1
9.79202
Chi 2
8.83494
In Ch I
InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
Mol Wt
267.328
Pmi X
176.043
Cas Id
6871-21-2
Energy
38.45
Sc 3 C
8
Sc 3 P
51
Smiles
COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)Oc1([H])c([H])c(c2c(c(c([H])c(O[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3[H])[C@@]3([H])C4([H])[H])c4c([H])c1[H]
Zagreb
114
Chi 3 C
1.23009
Chi 3 P
8.12191
Chi V 0
11.4409
Chi V 1
7.03693
Chi V 2
5.49472
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.11764
Mol Log P
2.810700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.888
Chi 3 Ch
0
Dipole X
0.78784
Dipole Y
-2.31609
Dipole Z
0.19764
Iac Mean
1.39935
In Ch Ikey
NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Is Chiral
0
Ob Score
25.33825.33844725.33844739
Suppress
1
Tcm Name
大枣
Admet Bbb
0.04
Chi V 3 C
0.6286
Chi V 3 P
4.43434
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
51.776
Jurs Rasa
0.84549
Jurs Rncg
0.25528
Jurs Rncs
9.51889
Jurs Rpcg
0.35813
Jurs Rpcs
2.68148
Jurs Rpsa
0.1545
Jurs Sasa
417.636
Jurs Tasa
353.111
Jurs Tpsa
64.5248
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
74.4425
Shadow Xz
35.3124
Shadow Yz
34.403
Shadow Nu
2.36469
Tcm Name2
DA ZAO
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/668.mol2
Reference
2, 625, 1480, 3083
Chi V 3 Ch
0
Dipole Mag
2.45439
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
10.268
Es Sum Ss O
5.494
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0906
Kappa 2 Am
4.41616
Kappa 3 Am
1.67746
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.28
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.983
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.625
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.591
Es Sum Sss N
0
Jurs Dpsa 1
-236.492
Jurs Dpsa 3
35.4718
Jurs Fnsa 1
0.78313
Jurs Fnsa 2
-1.09865
Jurs Fnsa 3
-0.07386
Jurs Fpsa 1
0.21686
Jurs Fpsa 2
0.06823
Jurs Fpsa 3
0.01107
Jurs Pnsa 1
327.064
Jurs Pnsa 2
-458.832
Jurs Pnsa 3
-30.8444
Jurs Ppsa 1
90.5723
Jurs Ppsa 3
4.62737
Jurs Wnsa 1
136.594
Jurs Wnsa 2
-191.625
Jurs Wnsa 3
-12.8818
Jurs Wpsa 1
37.8263
Jurs Wpsa 3
1.93256
Num Pi Bonds
0
Tcm Name En
Chinese Date
Admet Psa 2 D
42.555
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.924
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.331
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.805
Admet Ext Ppb
-1.52592
Drug Likeness
0.835
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.66681
Shadow Xyfrac
0.6454
Shadow Xzfrac
0.72061
Shadow Yzfrac
0.70531
Strain Energy
31.43
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
267.126
Molecular Sasa
459.636
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7647
Shadow Ylength
10.7149
Shadow Zlength
4.55224
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O
Molecular Savol
403.738
Molecule Weight
267.35
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.9789
Admet Solubility
-3.99
Canonical Smiles
COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
Herb Alias Names
6871-21-2R-(-)-asimilobine(-)-ASIMILOBINE(R)-AsimilobineQ4H26TGS8SCHEMBL469423CHEBI:70637Asimilobine Hydrochloride(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Minimized Energy
7.02
Molecular Weight
267.130
Molecular Volume
213.68
Molecular Weight
267.32267.32 g/mol267.322
Molecule Formula
C17H17NO2
Num Macro Chains
0
Molecular Formula
C17H17NO2
Molecular Formula
C17H17NO2
Molecular Formula
C17H17NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13685.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
73.2709
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.119
Admet Ext Hepatotoxic
0.29956
Admet Unknown Alog P98
0
Molecular Surface Area
258.4
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
3
Molecular Polar Surface Area
41.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
10.6543
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6303
Admet Ext Ppb Applicability#Mdpvalue
0.663901
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
10.8718
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.042911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009242
Quantitative Estimate Of Drug Likeness（Qed）
0.835