Relationship Network
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Herb: 4Ingredient: 1Reference: 2Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14510
- Core Entity Id
- 19293
- Source Entity Count
- 1
- Preferred Name
- Cinchonine
- Name En
- Pubchem Id
- 90454
- Smiles Canonical
- C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
- Molecular Formula
- C19H22N2O
- Molecular Weight
- 294.3980
- Inchikey
- KMPWYEUPVWOPIM-QAMTZSDWSA-N
- Inchi
- InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
- Isomeric Smiles
- C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
- Cas Id
- 118-10-5
- Ob Score
- Mol Logp
- 3.1646
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8830
- Polar Surface Area
- 36.3600
- Molecular Volume
- 246.2700
- Alogp
- 2.7500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinchonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinchonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinchonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cinchonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Cinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Cinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Cinconine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Cinconine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,9S)-Cinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,9S)-Cinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-Cinchonan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-Cinchonan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
118-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
118-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchonan-9-ol, (9S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchonan-9-ol, (9S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Cinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Cinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
cinchonin
Role
alias
Source
HERB_v2
Preferred
No
Name
cinchonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchonidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cinchonidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Cinchonidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(8-alpha,9R)-Cinchonan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-Cinchonidine
Role
alias
Source
HERB_v2
Preferred
No
Name
485-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchovatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006783
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1U622LRA8Z
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Quinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
金鸡勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN JI LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ledger Cinchona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Cinchonine(+)-Cinconine(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol(8R,9S)-Cinchonine(9S)-Cinchonan-9-ol118-10-5Cinchonan-9-ol, (9S)-D-CinchoninecinchoninCinchonidine(-)-Cinchonidine(8-alpha,9R)-Cinchonan-9-ol(8S,9R)-Cinchonidine485-71-2CinchovatineMFCD00006783UNII-1U622LRA8Zalpha-Quinidine金鸡勒JIN JI LELedger Cinchona
Cross References
Trusted external identifiers retained for this final record.
Cas
118-10-5485-71-2
Herb
HBIN020637HBIN020636
Tcmid
36863685
Tcm Id
179635678179625679
Pub Chem
904549213126010174475466425
Tcmbank
TCMBANKIN000093TCMBANKIN002163TCMBANKIN052378
Etcm Ingredient
CinchonineCinchonidine
Itcmdb Generated
ITX-INGREDIENT-E5E988A65D87ITX-INGREDIENT-C3A067DDE3DFITX-INGREDIENT-D68DE84B6152
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66353
Jx
1.63736
Jy
1.67875
Bic
0.73605
Cic
0.79589
Phi
3.47223
Sic
0.82152
Log D
1.87
Sc 0
22
Sc 1
25
Sc 2
36
Alog P
2.75
Chi 0
15.1041
Chi 1
10.7752
Chi 2
9.56336
In Ch I
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
Mol Wt
294.398
Pmi X
87.3906
Cas Id
118-10-5
Energy
47.56
Sc 3 C
8
Sc 3 P
52
Smiles
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Zagreb
122
Chi 3 C
1.26736
Chi 3 P
8.86608
Chi V 0
12.728
Chi V 1
8.15993
Chi V 2
6.60846
Kappa 1
15.5232
Kappa 2
6.48148
Kappa 3
2.81065
Mol Log P
3.164600000000002
Sc 3 Ch
0
Alog P Mr
88.229
Chi 3 Ch
0
Dipole X
-0.146
Dipole Y
2.91267
Dipole Z
-0.65206
Iac Mean
1.34992
In Ch Ikey
KMPWYEUPVWOPIM-QAMTZSDWSA-N
Is Chiral
0
Tcm Name
金鸡勒
Admet Bbb
0.135
Chi V 3 C
0.83184
Chi V 3 P
5.51981
Es Sum D O
0
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
1
Hbd Count
1
Iac Total
59.3969
Jurs Rasa
0.87819
Jurs Rncg
0.25923
Jurs Rncs
7.6662
Jurs Rpcg
0.38875
Jurs Rpcs
2.81683
Jurs Rpsa
0.1218
Jurs Sasa
470.842
Jurs Tasa
413.493
Jurs Tpsa
57.3495
Num Atoms
22
Num Bonds
25
Num Rings
5
Shadow Xy
76.0517
Shadow Xz
56.0748
Shadow Yz
32.0588
Shadow Nu
2.44603
Tcm Name2
JIN JI LE
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1421.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.98833
Es Sum Aa N
4.404
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.029
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.919
Kappa 2 Am
5.48813
Kappa 3 Am
2.28696
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.856
Es Sum Aa Nh
0
Es Sum Aaa C
2.027
Es Sum Aas C
1.012
Es Sum Aas N
0
Es Sum D Ch2
3.974
Es Sum Dds N
0
Es Sum Ds Ch
2.098
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.45
Jurs Dpsa 1
-294.045
Jurs Dpsa 3
38.8271
Jurs Fnsa 1
0.81225
Jurs Fnsa 2
-1.21162
Jurs Fnsa 3
-0.0768
Jurs Fpsa 1
0.18774
Jurs Fpsa 2
0.04599
Jurs Fpsa 3
0.00566
Jurs Pnsa 1
382.444
Jurs Pnsa 2
-570.48
Jurs Pnsa 3
-36.158
Jurs Ppsa 1
88.3986
Jurs Ppsa 3
2.66905
Jurs Wnsa 1
180.071
Jurs Wnsa 2
-268.606
Jurs Wnsa 3
-17.0247
Jurs Wpsa 1
41.6218
Jurs Wpsa 3
1.2567
Num Pi Bonds
0
Tcm Name En
Ledger Cinchona
Admet Psa 2 D
35.429
Es Count Aa N
1
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.434
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.044
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.75
Admet Ext Ppb
-5.26135
Drug Likeness
0.883
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.35822
Shadow Xyfrac
0.639
Shadow Xzfrac
0.61075
Shadow Yzfrac
0.65887
Strain Energy
29.83
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
294.173
Molecular Sasa
494.444
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9859
Shadow Ylength
7.94192
Shadow Zlength
6.1266
Admet Bbb Level
1
Isomeric Smiles
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
Molecular Savol
431.957
Num Atom Classes
22
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
11.8059
Admet Solubility
-3.955
Canonical Smiles
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Herb Alias Names
118-10-5(+)-CinchonineD-CinchonineCinchonan-9-ol, (9S)-(9S)-Cinchonan-9-ol(8R,9S)-Cinchonine(+)-Cinconinecinchonin(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol
Minimized Energy
17.73
Molecular Weight
294.170
Molecular Volume
246.27
Molecular Weight
294.39
Num Macro Chains
0
Molecular Formula
C19H22N2O
Molecular Formula
C19H22N2O
Molecular Formula
C19H22N2O
Num Rotatable Bonds
3
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5037
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.055
Admet Ext Hepatotoxic
-4.24047
Admet Unknown Alog P98
0
Molecular Surface Area
295.88
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
3
Molecular Polar Surface Area
36.36
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
11.9542
Fda Maximum Daily Dose (Fdamdd)
0.378
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
6.71169
Admet Ext Ppb Applicability#Mdpvalue
0.10473
Molecular Fractional Polar Surface Area
0.122
Admet Ext Hepatotoxic Applicability#Md
12.2719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.988078
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000052
Quantitative Estimate Of Drug Likeness（Qed）
0.883