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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14511
- Core Entity Id
- 19294
- Source Entity Count
- 1
- Preferred Name
- Cinchotine
- Name En
- Pubchem Id
- 101711
- Smiles Canonical
- CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
- Molecular Formula
- C19H24N2O
- Molecular Weight
- 296.4140
- Inchikey
- WFJNHVWTKZUUTR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3
- Isomeric Smiles
- CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3886
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9430
- Polar Surface Area
- 36.3600
- Molecular Volume
- 251.4100
- Alogp
- 3.1400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinchotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cinchotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinchotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinchotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金鸡勒;金鸡纳
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
Name
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S)-10,11-Dihydrocinchonan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-10,11-Dihydrocinchonan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-dihydrocinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-dihydrocinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-64-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-64-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL428695
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL428695
Role
alias
Source
HERB_v2
Preferred
No
Name
GNF-PF-4292
Role
alias
Source
HERB_v2
Preferred
No
Name
GNF-PF-4292
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudocinchonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudocinchonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
{5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金鸡勒;金鸡纳JIN JI LELedger Cinchona(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol(9S)-10,11-Dihydrocinchonan-9-ol10,11-dihydrocinchonine485-64-3CHEMBL428695GNF-PF-4292HydrocinchoninePseudocinchonine{5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020638
Npass
NPC284856
Tcmid
3687
Pub Chem
101711
Tcmbank
TCMBANKIN052380
Etcm Ingredient
Cinchotine
Itcmdb Generated
ITX-INGREDIENT-24C98C75FB99ITX-INGREDIENT-DCB3F2C3FC9B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62921
Jx
1.62445
Jy
1.66555
Bic
0.73603
Cic
0.83021
Phi
3.62776
Sic
0.81382
Log D
2.768
Sc 0
22
Sc 1
25
Sc 2
36
Alog P
3.14
Chi 0
15.1041
Chi 1
10.7752
Chi 2
9.56336
In Ch I
InChI=1S/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3
Mol Wt
296.414
Pmi X
99.4934
Energy
46.38
Sc 3 C
8
Sc 3 P
52
Smiles
c1([H])c([H])c(c([C@]([H])(O[H])[C@@]([H])(C([H])([H])[C@@](C([H])([H])C2([H])[H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C3([H])[H])N23)c([H])c([H])n4)c4c([H])c1[H]
Zagreb
122
Chi 3 C
1.26736
Chi 3 P
8.86608
Chi V 0
13.1507
Chi V 1
8.5337
Chi V 2
6.87723
Kappa 1
15.5232
Kappa 2
6.48148
Kappa 3
2.81065
Mol Log P
3.388600000000002
Sc 3 Ch
0
Alog P Mr
88.185
Chi 3 Ch
0
Dipole X
-0.15744
Dipole Y
2.25179
Dipole Z
0.7456
Iac Mean
1.33335
In Ch Ikey
WFJNHVWTKZUUTR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
金鸡勒;金鸡纳
Admet Bbb
0.256
Chi V 3 C
0.86242
Chi V 3 P
5.82629
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
61.3341
Jurs Rasa
0.88225
Jurs Rncg
0.26831
Jurs Rncs
7.64715
Jurs Rpcg
0.39437
Jurs Rpcs
3.33379
Jurs Rpsa
0.11774
Jurs Sasa
477.983
Jurs Tasa
421.705
Jurs Tpsa
56.2781
Num Atoms
22
Num Bonds
25
Num Rings
5
Shadow Xy
76.5484
Shadow Xz
55.8749
Shadow Yz
31.9522
Shadow Nu
2.40138
Tcm Name2
JIN JI LE
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1423.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.37724
Es Sum Aa N
4.417
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.054
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.162
Kappa 2 Am
5.63557
Kappa 3 Am
2.36332
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
11.946
Es Sum Aa Nh
0
Es Sum Aaa C
2.063
Es Sum Aas C
1.038
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
2.299
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.521
Jurs Dpsa 1
-288.143
Jurs Dpsa 3
36.0756
Jurs Fnsa 1
0.80141
Jurs Fnsa 2
-1.15501
Jurs Fnsa 3
-0.06976
Jurs Fpsa 1
0.19858
Jurs Fpsa 2
0.04795
Jurs Fpsa 3
0.00572
Jurs Pnsa 1
383.063
Jurs Pnsa 2
-552.072
Jurs Pnsa 3
-33.3401
Jurs Ppsa 1
94.9198
Jurs Ppsa 3
2.73548
Jurs Wnsa 1
183.098
Jurs Wnsa 2
-263.881
Jurs Wnsa 3
-15.936
Jurs Wpsa 1
45.37
Jurs Wpsa 3
1.30751
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
6.009
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.481
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
3.14
Admet Ext Ppb
-2.85156
Drug Likeness
0.943
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
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
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.28987
Shadow Xyfrac
0.65619
Shadow Xzfrac
0.63853
Shadow Yzfrac
0.65774
Strain Energy
30.24
Es Count Ss Ch2
5
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
296.189
Molecular Sasa
501.872
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.496
Shadow Ylength
8.04736
Shadow Zlength
6.03651
Admet Bbb Level
1
Isomeric Smiles
CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Molecular Savol
435.251
Num Atom Classes
22
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
10.4576
Admet Solubility
-4.3
Canonical Smiles
CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Herb Alias Names
HydrocinchonineGNF-PF-4292(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol485-64-3CHEMBL428695{5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanolPseudocinchonine(9S)-10,11-Dihydrocinchonan-9-ol10,11-dihydrocinchonine
Minimized Energy
16.14
Molecular Weight
296.190
Molecular Volume
251.41
Molecular Weight
296.407
Num Macro Chains
0
Molecular Formula
C19H24N2O
Molecular Formula
C19H24N2O
Molecular Formula
C19H24N2O
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
-4.113
Admet Ext Hepatotoxic
-1.16726
Admet Unknown Alog P98
0
Molecular Surface Area
302.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.122
Admet Ext Ppb Applicability#Md
11.3989
Fda Maximum Daily Dose (Fdamdd)
0.385
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.5156
Admet Ext Ppb Applicability#Mdpvalue
0.290965
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
10.6948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.223509
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.015627
Quantitative Estimate Of Drug Likeness（Qed）
0.943