ITCMDBv1
IngredientID 31451

Quinic

C7H12O6

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Herb: 12Ingredient: 1Target: 7Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31451
Core Entity Id
38146
Source Entity Count
1
Preferred Name
Quinic
Name En
Pubchem Id
17751038
Smiles Canonical
O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1
Molecular Formula
C7H12O6
Molecular Weight
192.1670
Inchikey
AAWZDTNXLSGCEK-LNVDRNJUSA-N
Inchi
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
Isomeric Smiles
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
Cas Id
Ob Score
55.9240
Mol Logp
-2.3214
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.3180
Polar Surface Area
118.2200
Molecular Volume
143.7100
Alogp
-2.3670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-quinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quinic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quinic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
京大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
柠檬桉叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG AN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Euphorbia pekinensis Rupr
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lemon Eucalyptus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-quinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,4,5-Tetrahydroxycyclohexane-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
77-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
77-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A839299
Role
alias
Source
TCMBank
Preferred
No
Name
Chinasaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinasaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinate
Role
alias
Source
TCMBank
Preferred
No
Name
Chinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, (1a,3R,4a,5R)
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-QUINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kinate
Role
alias
Source
TCMBank
Preferred
No
Name
Kinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Quinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12464756
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13577075
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14960616
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL39555
Role
alias
Source
TCMBank
Preferred
No
Name
quinate
Role
alias
Source
TCMBank
Preferred
No
Name
quinicacid
Role
alias
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-quinic acidQuinic Acid乌梅(绿萼梅)京大戟柠檬桉叶NING MENG AN YEEuphorbia pekinensis RuprLemon Eucalyptus LeafPrunus mume (Sieb.) Sieb. et Zucc.(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid(3R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid(3R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid1,3,4,5-Tetrahydroxycyclohexane-carboxylic acid77-95-2A839299ChinasaureChinateChinic acidCyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, (1a,3R,4a,5R)D-(-)-Quinic acidD-QUINIC ACIDKinateKinic acidL-Quinic acidSCHEMBL12464756SCHEMBL13577075SCHEMBL14960616SCHEMBL39555quinatequinicacid14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinallung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
77-95-2
Herb
HBIN041750HBIN041751
Npass
NPC210747NPC237532
Tcmid
184062599233480
Tcmsp
MOL003069MOL004544
Sym Map
SMIT00523SMIT17407
Pub Chem
177510386508
Tcmbank
TCMBANKIN000406TCMBANKIN038323TCMBANKIN052867TCMBANKIN058484
Etcm Ingredient
(-)-quinic acid(-)-quinic,acidquinic acid
Itcmdb Generated
ITX-INGREDIENT-19E862B9B6F1ITX-INGREDIENT-5377945AD747ITX-INGREDIENT-5C0B1485F5C6ITX-INGREDIENT-911CA456E869ITX-INGREDIENT-BAD240ACC1BB

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.87314
Jx
2.64579
Jy
2.83251
Bic
0.75462
Cic
0.82729
Phi
2.69179
Sic
0.77643
Log D
-3.841
Sc 0
13
Sc 1
13
Sc 2
20
Type
Blood ingredients,Other ingredients,QC ingredients
Alog P
-2.367
Chi 0
10.2236
Chi 1
5.86569
Chi 2
6.03066
In Ch I
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
Mol Wt
192.167
Pmi X
70.647670.720570.8416
Energy
24.1324.2424.25
Sc 3 C
8
Sc 3 P
24
Smiles
C1([H])(O[H])[C@@]([H])(O[H])C([H])([H])C(C(O[H])=O)(O[H])C([H])([H])[C@]1([H])O[H]C1([H])(O[H])[C@]([H])(O[H])C([H])([H])C(O[H])(C(O[H])=O)C([H])([H])[C@@]1([H])O[H]C1C(C(C(CC1(C(=O)O)O)O)O)O[C@]1([H])(O[H])C([H])([H])C(O[H])(C(O[H])=O)C([H])([H])[C@@]([H])(O[H])C1([H])O[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.75511
Chi 3 P
4.765554.76556
Chi V 0
6.79058
Chi V 1
3.8662
Chi V 2
3.37027
C Count
7
Kappa 1
11.0769
Kappa 2
3.63
Kappa 3
2.08333
Mol Log P
-2.3214
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.705
Chi 3 Ch
0
Dipole X
-0.8822-3.2694-3.26988
Dipole Y
-0.84322-0.85162-3.26485
Dipole Z
-0.67506-0.688290.67617
Iac Mean
1.51662
In Ch Ikey
AAWZDTNXLSGCEK-LNVDRNJUSA-N
Is Chiral
0
Ob Score
55.92455.92422855.9242283
Suppress
0
Tcm Name
乌梅(绿萼梅)京大戟柠檬桉叶
Chi V 3 C
0.73744
Chi V 3 P
2.28019
Es Sum D O
10.52
Es Sum T N
0
E Adj Equ
133.423
E Adj Mag
212.877
Hba Count
1
Hbd Count
3
Iac Total
37.9156
Jurs Rasa
0.198990.200480.20218
Jurs Rncg
0.18232
Jurs Rncs
8.360958.478158.55629
Jurs Rpcg
0.38653
Jurs Rpcs
1.587071.773781.86714
Jurs Rpsa
0.797810.799510.801
Jurs Sasa
325.265326.122326.496
Jurs Tasa
64.970565.212165.9367
Jurs Tpsa
260.053260.185261.525
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
43.416343.48443.5769
Shadow Xz
32.751532.902732.9984
Shadow Yz
30.034430.043830.0509
Shadow Nu
1.523611.530171.53356
Tcm Name2
NING MENG AN YE
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/quinic acid.mol2/TCM_database/2003_3d_all/7231.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/京大戟/structure/(-)-quinic acid.mol2
Reference
2, 6, 658,660
Chi V 3 Ch
0
Dipole Mag
3.443423.445733.45126
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
45.196
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5502
Kappa 2 Am
3.31684
Kappa 3 Am
1.86739
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.503
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-185.18-186.037-187.377
Jurs Dpsa 3
95.466195.672596.0558
Jurs Fnsa 1
0.784650.785220.78695
Jurs Fnsa 2
-1.67923-1.68044-1.68414
Jurs Fnsa 3
-0.2805-0.28086-0.28139
Jurs Fpsa 1
0.213040.214770.21534
Jurs Fpsa 2
0.160160.161460.16188
Jurs Fpsa 3
0.012510.012810.01301
Jurs Pnsa 1
255.222256.079256.936
Jurs Pnsa 2
-546.193-548.027-549.862
Jurs Pnsa 3
-91.2343-91.5917-91.8708
Jurs Ppsa 1
69.559570.0426
Jurs Ppsa 3
4.08084.185044.23178
Jurs Wnsa 1
83.014883.513183.8887
Jurs Wnsa 2
-177.657-178.724-179.528
Jurs Wnsa 3
-29.6753-29.8701-29.9955
Jurs Wpsa 1
22.710922.782422.8424
Jurs Wpsa 3
1.330831.36641.37645
Num Pi Bonds
0
Tcm Name En
Euphorbia pekinensis RuprLemon Eucalyptus LeafPrunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
14.收涩药(17-17)3.泻下药(13-13)
Level2 Name
2.歛肺涩肠(8-8)3.峻下逐水药(7-7)
Admet Psa 2 D
121.378
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
5
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.944
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.214
Es Sum Sss Nh
0
Es Sum Ssss C
-2.141
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.367
Admet Ext Ppb
-9.38627
Drug Likeness
0.318
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.678121.679811.68078
Shadow Xyfrac
0.632950.63352
Shadow Xzfrac
0.664570.666920.66849
Shadow Yzfrac
0.66810.668960.66982
Strain Energy
7.768.058.09
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
192.063
Molecular Sasa
322.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.665258.688548.70059
Shadow Ylength
7.905797.906967.90876
Shadow Zlength
5.673445.678135.68728
Level1 Name En
astringent medicinalpurgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinallung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
Molecular Savol
281.585
Molecule Weight
191.18
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.09497
Admet Solubility
1.993
Canonical Smiles
C1C(C(C(CC1(C(=O)O)O)O)O)O
Herb Alias Names
quinic acid77-95-2D-(-)-Quinic acid(-)-quinic acidChinic acidKinic acidChinasaureD-QUINIC ACIDD(-)-Quinic acidL-Quinic acid
Minimized Energy
16.1616.1916.37
Molecular Weight
192.060
Molecular Volume
143.71146.46
Molecular Weight
192.167192.17
Molecule Formula
C25H24O12|C7H12O6
Num Macro Chains
0
Molecular Formula
C7H12O6
Molecular Formula
C7H12O6
Molecular Formula
C7H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
220.998
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
2
Molecular Solubility
0.36
Admet Ext Hepatotoxic
-4.75132
Admet Unknown Alog P98
0
Molecular Surface Area
187.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
2
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
118.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.685
Admet Ext Ppb Applicability#Md
13.8372
Fda Maximum Daily Dose (Fdamdd)
0.0160.077
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4776
Admet Ext Ppb Applicability#Mdpvalue
0.000215
Molecular Fractional Polar Surface Area
0.631
Admet Ext Hepatotoxic Applicability#Md
8.28632
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.794225
Quantitative Estimate Of Drug Likeness（Qed）
0.318