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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21752
- Core Entity Id
- 27364
- Source Entity Count
- 1
- Preferred Name
- Hydroquinidine
- Name En
- Pubchem Id
- 76974754
- Smiles Canonical
- CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
- Molecular Formula
- C20H26N2O2
- Molecular Weight
- 326.4400
- Inchikey
- LJOQGZACKSYWCH-LHHVKLHASA-N
- Inchi
- InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3972
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9350
- Polar Surface Area
- 45.5900
- Molecular Volume
- 276.4500
- Alogp
- 3.1240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroquinidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydroquinidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroquinidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroquinidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Dihydroquinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1435-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1435-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8P68XPY4HG
Role
alias
Source
HERB_v2
Preferred
No
Name
8P68XPY4HG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrochinidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrochinidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroquinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroquinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroquinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroconchinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroconchinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroconquinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroconquinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroquinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroquinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Dihydroquinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-hydroquinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-dihydroquinine
Role
alias
Source
HERB_v2
Preferred
No
Name
31J3Q51T6L
Role
alias
Source
itcmdb_public
Preferred
No
Name
522-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinine, 10,11-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-31J3Q51T6L
Role
alias
Source
itcmdb_public
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.
(+)-Dihydroquinidine(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol1435-55-88P68XPY4HGDihydrochinidinDihydroquinidineDihydroquinineHydroconchinineHydroconquinineHydroquinine(-)-Dihydroquinine(-)-hydroquinine(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol10,11-dihydroquinine31J3Q51T6L522-66-7Quinine, 10,11-dihydro-UNII-31J3Q51T6L金鸡勒JIN JI LELedger Cinchona
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029683HBIN029684
Tcmid
97379738
Tcm Id
145772290322904229052290636552290722908
Pub Chem
7697475491503121515138107851
Tcmbank
TCMBANKIN000045TCMBANKIN024530TCMBANKIN056114
Etcm Ingredient
HydroquinidineHydroquinine
Itcmdb Generated
ITX-INGREDIENT-D5BA4851CDC9ITX-INGREDIENT-494DEFA3EB3FITX-INGREDIENT-2617FF72E54D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97017
Jx
1.63378
Jy
1.68836
Bic
0.79049
Cic
0.61478
Phi
4.28846
Sic
0.86591
Log D
1.898
Sc 0
24
Sc 1
27
Sc 2
39
Alog P
3.124
Chi 0
16.6814
Chi 1
11.707
Chi 2
10.3662
In Ch I
InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
Mol Wt
326.4400000000001
Pmi X
140.699
Energy
47.33
Sc 3 C
9
Sc 3 P
56
Smiles
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
Zagreb
132
Chi 3 C
1.47148
Chi 3 P
9.63226
Chi V 0
14.4816
Chi V 1
9.05676
Chi V 2
7.24316
Kappa 1
17.4156
Kappa 2
7.31886
Kappa 3
3.24107
Mol Log P
3.397200000000002
Sc 3 Ch
0
Alog P Mr
94.648
Chi 3 Ch
0
Dipole X
1.13327
Dipole Y
4.00694
Dipole Z
-0.78654
Iac Mean
1.39085
In Ch Ikey
LJOQGZACKSYWCH-LHHVKLHASA-N
Is Chiral
0
Tcm Name
金鸡勒
Admet Bbb
0.11
Chi V 3 C
0.93047
Chi V 3 P
6.12596
Es Sum D O
0
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
1
Iac Total
69.5428
Jurs Rasa
0.84001
Jurs Rncg
0.23218
Jurs Rncs
6.96581
Jurs Rpcg
0.2632
Jurs Rpcs
1.58928
Jurs Rpsa
0.15998
Jurs Sasa
512.657
Jurs Tasa
430.641
Jurs Tpsa
82.0153
Num Atoms
24
Num Bonds
27
Num Rings
5
Shadow Xy
83.9657
Shadow Xz
56.9598
Shadow Yz
39.639
Shadow Nu
2.36094
Tcm Name2
JIN JI LE
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3955.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.23775
Es Sum Aa N
4.437
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.177
Es Sum Ss O
5.36
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0042
Kappa 2 Am
6.43098
Kappa 3 Am
2.76207
Num Hdonors
1
Num Chains
4
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
9.644
Es Sum Aa Nh
0
Es Sum Aaa C
1.911
Es Sum Aas C
1.782
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
3.963
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.505
Jurs Dpsa 1
-200.122
Jurs Dpsa 3
43.2767
Jurs Fnsa 1
0.69518
Jurs Fnsa 2
-1.15779
Jurs Fnsa 3
-0.07349
Jurs Fpsa 1
0.30481
Jurs Fpsa 2
0.11029
Jurs Fpsa 3
0.01092
Jurs Pnsa 1
356.389
Jurs Pnsa 2
-593.546
Jurs Pnsa 3
-37.6741
Jurs Ppsa 1
156.267
Jurs Ppsa 3
5.60255
Jurs Wnsa 1
182.705
Jurs Wnsa 2
-304.285
Jurs Wnsa 3
-19.3139
Jurs Wpsa 1
80.1115
Jurs Wpsa 3
2.87218
Num Pi Bonds
0
Tcm Name En
Ledger Cinchona
Admet Psa 2 D
44.359
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.892
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.324
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.124
Admet Ext Ppb
-2.01688
Drug Likeness
0.935
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
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
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
26
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.29927
Shadow Xyfrac
0.56131
Shadow Xzfrac
0.59087
Shadow Yzfrac
0.62562
Strain Energy
31.24
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
326.199
Molecular Sasa
538.058
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0862
Shadow Ylength
9.91548
Shadow Zlength
6.3899
Admet Bbb Level
1
Isomeric Smiles
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
Molecular Savol
466.069
Num Atom Classes
24
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
11.1187
Admet Solubility
-4.337
Canonical Smiles
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
Herb Alias Names
1435-55-8DihydroquinidineHydroconquinineHydroconchinineDihydroquinine(+)-Dihydroquinidine(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol8P68XPY4HGDihydrochinidin
Minimized Energy
16.09
Molecular Weight
326.200
Molecular Volume
276.45
Molecular Weight
326.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
67.5344
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.193
Admet Ext Hepatotoxic
-1.32751
Admet Unknown Alog P98
0
Molecular Surface Area
337.46
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
45.59
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
10.5245
Fda Maximum Daily Dose (Fdamdd)
0.357
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
7.52781
Admet Ext Ppb Applicability#Mdpvalue
0.724573
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
10.9627
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.898487
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006974
Quantitative Estimate Of Drug Likeness（Qed）
0.935