ITCMDBv1
IngredientID 14278

Methyl chlorogenate

C17H20O9

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14278
Core Entity Id
19038
Source Entity Count
1
Preferred Name
Methyl chlorogenate
Name En
Pubchem Id
46230348
Smiles Canonical
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Molecular Formula
C17H20O9
Molecular Weight
368.3380
Inchikey
MZNIJRAPCCELQX-AWOKGZDASA-N
Inchi
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
Isomeric Smiles
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Cas Id
Ob Score
9.9670
Mol Logp
-0.5575
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2670
Polar Surface Area
153.7500
Molecular Volume
278.8500
Alogp
-0.1150

Names

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

Name
Methyl Chlorogenate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chlorogenic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chlorogenic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chlorogenic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl Chlorogenate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl chlorogenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl chlorogenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl chlorogenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chlorogenic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methylchlorogenate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
集字木;杜仲;水木雪莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI MU;DU ZHONG;DU ZHONG;SHUI MU XUE LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Adina;Eucommia;Eucommia;Medusa Saussurea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R)-1alpha,3alpha,4alpha-Trihydroxy-5beta-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R)-1alpha,3alpha,4alpha-Trihydroxy-5beta-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
123483-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
123483-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
29708-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
29708-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Caffeoylquinic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Caffeoylquinic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorogenic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorogenic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorogenic methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorogenic methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
E6GC3KV7JK
Role
alias
Source
itcmdb_public
Preferred
No
Name
E6GC3KV7JK
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-o-caffeoylquinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-o-caffeoylquinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl chlorogenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl chlorogenate
Role
alias
Source
HERB_v2
Preferred
No
Name
Neochlorogenic acid methyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Neochlorogenic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-E6GC3KV7JK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E6GC3KV7JK
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methylchlorogenate
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
methylated dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
methyl 5-O-caffeyolquinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-Caffeoylquinic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-caffeoylquinic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水木雪莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI MU XUE LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medusa Saussurea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-o-caffeoylquinicacid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS110020
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Chlorogenic Acid Methyl Estermethylchlorogenate红藤集字木;杜仲;水木雪莲JI ZI MU;DU ZHONG;DU ZHONG;SHUI MU XUE LIANRacemose Adina;Eucommia;Eucommia;Medusa SaussureaSargentodoxa cuneata(1R)-1alpha,3alpha,4alpha-Trihydroxy-5beta-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester123483-19-229708-87-03-O-Caffeoylquinic acid methyl esterChlorogenic acid, methyl esterChlorogenic methyl esterE6GC3KV7JKMethyl 5-o-caffeoylquinateNeochlorogenic acid methyl esterUNII-E6GC3KV7JKmethyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalmethylated dicaffeoylquinic acid金银花Lonicera japonicaLonicera confusemethyl 5-O-caffeyolquinate水木雪莲SHUI MU XUE LIANMedusa Saussurea3-o-caffeoylquinicacid methyl esterAIDS110020Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020365HBIN035139HBIN009287
Npass
NPC295492NPC303683
Tcmid
14217292035415354393544440048
Tcmsp
MOL003048MOL009046
Sym Map
SMIT00522SMIT10232SMIT21227
Pub Chem
462303486476139
Tcmbank
TCMBANKIN046352TCMBANKIN054458TCMBANKIN003998TCMBANKIN021118TCMBANKIN048788TCMBANKIN055094TCMBANKIN061397
Etcm Ingredient
Methyl chlorogenatechlorogenic acid methyl estermethylchlorogenatemethyl 5-O-caffeyolquinate3-O-Caffeoylquinic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-044B1E56E001ITX-INGREDIENT-A5162C771DBDITX-INGREDIENT-CD410BD2A929ITX-INGREDIENT-DD066E8769ADITX-INGREDIENT-E37FEBCD99E6ITX-INGREDIENT-45085A6D29B7ITX-INGREDIENT-DAD2ACECE86CITX-INGREDIENT-252CED0B613DITX-INGREDIENT-4EA522AB06FAITX-INGREDIENT-CAE1C9293BCBITX-INGREDIENT-CC1C1056512C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.95006
Jx
1.9693
Jy
2.10072
Bic
0.78306
Cic
0.75037
Phi
6.36946
Sic
0.84036
Log D
-0.121
Sc 0
26
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
-0.115
Chi 0
19.4828
Chi 1
12.1577
Chi 2
11.5199
In Ch I
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
Mol Wt
368.338
Pmi X
127.387167.84
Energy
42.0242.34
Sc 3 C
12
Sc 3 P
48
Smiles
C1([H])([H])[C@](C(=O)OC([H])([H])[H])(O[H])C([H])([H])[C@@]([H])(OC(\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])=O)[C@]([H])(O[H])[C@]1([H])O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])C([H])([H])[C@@](C(OC([H])([H])[H])=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c1O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.56573
Chi 3 P
9.43963
Chi V 0
13.9021
Chi V 1
7.73665
Chi V 2
6.04617
C Count
17
Kappa 1
22.2908
Kappa 2
9.46745
Kappa 3
5.75
Mol Log P
-0.5575000000000006
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.505
Chi 3 Ch
0
Dipole X
-10.77879.4835
Dipole Y
-0.515-4.12599
Dipole Z
1.878842.19941
Iac Mean
1.51367
In Ch Ikey
MZNIJRAPCCELQX-AWOKGZDASA-N
Is Chiral
0
Ob Score
9.9679.9673796389.96738
Suppress
0
Tcm Name
红藤集字木;杜仲;水木雪莲
Chi V 3 C
0.99772
Chi V 3 P
4.10506
Es Sum D O
23.606
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
4
Iac Total
69.6291
Jurs Rasa
0.467140.48054
Jurs Rncg
0.12209
Jurs Rncs
5.546565.65122
Jurs Rpcg
0.22274
Jurs Rpcs
0.591780.69938
Jurs Rpsa
0.519450.53285
Jurs Sasa
566.441567.689
Jurs Tasa
265.196272.2
Jurs Tpsa
294.241302.493
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
93.558794.8532
Shadow Xz
61.333766.9423
Shadow Yz
32.812537.01
Shadow Nu
3.061453.34296
Tcm Name2
JI ZI MU;DU ZHONG;DU ZHONG;SHUI MU XUE LIAN
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/methyl chlorogenate.mol2/TCM_database/2003_3d_all/5542.mol2
Reference
1209, 4530, 4723
Chi V 3 Ch
0
Dipole Mag
11.69349.74882
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
48.663
Es Sum Ss O
9.499
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.3333
Kappa 2 Am
8.14455
Kappa 3 Am
4.81253
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.889
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.284
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.288
Es Sum Dss C
-1.901
Es Sum S Ch3
1.064
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.745-232.934
Jurs Dpsa 3
112.305115.376
Jurs Fnsa 1
0.690430.70515
Jurs Fnsa 2
-2.20652-2.25356
Jurs Fnsa 3
-0.18077-0.18548
Jurs Fpsa 1
0.294840.30956
Jurs Fpsa 2
0.387740.4071
Jurs Fpsa 3
0.01750.01776
Jurs Pnsa 1
391.093400.311
Jurs Pnsa 2
-1249.86-1279.32
Jurs Pnsa 3
-102.392-105.291
Jurs Ppsa 1
167.378175.348
Jurs Ppsa 3
10.08459.91341
Jurs Wnsa 1
221.531227.252
Jurs Wnsa 2
-707.972-726.255
Jurs Wnsa 3
-57.9988-59.7727
Jurs Wpsa 1
95.018599.3243
Jurs Wpsa 3
5.615365.72483
Num Pi Bonds
0
Tcm Name En
Racemose Adina;Eucommia;Eucommia;Medusa SaussureaSargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
156.539
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.88
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.286
Es Sum Sss Nh
0
Es Sum Ssss C
-2.079
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.115
Admet Ext Ppb
-5.78192
Drug Likeness
0.267
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
1
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
4.086394.78521
Shadow Xyfrac
0.565560.57796
Shadow Xzfrac
0.625440.62867
Shadow Yzfrac
0.675580.67762
Strain Energy
25.8926.1
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
368.111
Molecular Sasa
542.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.326818.867
Shadow Ylength
8.57989.67946
Shadow Zlength
5.643795.65966
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Molecular Savol
478.212
Molecule Weight
368.37
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.01841
Admet Solubility
-1.301
Canonical Smiles
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Herb Alias Names
Methyl chlorogenate3-O-Caffeoylquinic acid methyl ester123483-19-2Methyl 5-o-caffeoylquinateChlorogenic acid, methyl esterUNII-E6GC3KV7JKE6GC3KV7JKChlorogenic methyl ester29708-87-0
Minimized Energy
15.9216.45
Molecular Weight
368.110
Molecular Volume
278.85280.57
Molecular Weight
368.335
Molecule Formula
C17H20O9
Num Macro Chains
0
Molecular Formula
C17H20O9
Molecular Formula
C17H20O9
Molecular Formula
C17H20O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
259.899
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.019
Admet Ext Hepatotoxic
-5.28333
Admet Unknown Alog P98
0
Molecular Surface Area
362.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
153.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.479
Admet Ext Ppb Applicability#Md
17.8821
Fda Maximum Daily Dose (Fdamdd)
0.874
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1698
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
13.7158
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000203
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.267