ITCMDBv1
IngredientID 13379

Caffeicacid-4-o-beta-d-glucopyranoside

C15H18O9

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13379
Core Entity Id
18040
Source Entity Count
1
Preferred Name
Caffeicacid-4-o-beta-d-glucopyranoside
Name En
Pubchem Id
14825516
Smiles Canonical
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Molecular Formula
C15H18O9
Molecular Weight
342.3000
Inchikey
OHEYCHKLBCPRLZ-VHCZEJTMSA-N
Inchi
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-1.3313
Num H Donors
6
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.3570
Polar Surface Area
156.9100
Molecular Volume
254.1600
Alogp
-0.4870

Names

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

Name
Caffeicacid-4-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeicacid-4-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caffeic acid 4-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
caffeic acid 4-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鸡屎藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paederia scandens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
166735-99-5
Role
alias
Source
HERB_v2
Preferred
No
Name
166735-99-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-beta-D-glucopyranosylcaffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-beta-D-glucosyl-trans-caffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-beta-D-glucosyl-trans-caffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-o-beta-d-glucopyranosylcaffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142393
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3092675
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3092675
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid 4-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid 4-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7342
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7342
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linocaffein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linocaffein
Role
alias
Source
HERB_v2
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
块茎糙苏; 南非菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAI JING CAO SU; NAN FANG TU SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuberousroot Jerusalemsage; South Dodder Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

caffeic acid 4-O-beta-D-glucopyranoside鸡屎藤Paederia scandens(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid166735-99-54'-O-beta-D-glucopyranosylcaffeic acid4-O-beta-D-glucosyl-trans-caffeic acid4-o-beta-d-glucopyranosylcaffeic acidCHEBI:142393CHEMBL3092675Caffeic acid 4-O-glucosideFS-7342Linocaffein6.消食药(8-8)digestant medicinal块茎糙苏; 南非菟丝子KUAI JING CAO SU; NAN FANG TU SI ZITuberousroot Jerusalemsage; South Dodder Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019299
Npass
NPC186418
Tcmid
2889
Pub Chem
14825516
Tcmbank
TCMBANKIN002172TCMBANKIN055300
Etcm Ingredient
caffeic acid 4-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-6F3580D82830ITX-INGREDIENT-76EAD0FD9A10ITX-INGREDIENT-7F4FDF8C9D56

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77205
Jx
1.89356
Jy
2.03481
Bic
0.76872
Cic
0.8129
Phi
6.15495
Sic
0.8227
Log D
-0.493
Sc 0
24
Sc 1
25
Sc 2
35
Alog P
-0.487
Chi 0
17.853
Chi 1
11.3286
Chi 2
10.2933
In Ch I
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
342.3000000000001
Pmi X
125.621
Energy
19.39
Sc 3 C
9
Sc 3 P
44
Smiles
c1(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c1O[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.87488
Chi 3 P
8.75531
Chi V 0
12.3886
Chi V 1
7.04369
Chi V 2
5.21564
C Count
15
Kappa 1
20.3136
Kappa 2
9.08734
Kappa 3
5.25
Mol Log P
-1.331300000000001
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.954
Chi 3 Ch
0
Dipole X
-3.51807
Dipole Y
0.12523
Dipole Z
-0.2534
Iac Mean
1.53061
In Ch Ikey
OHEYCHKLBCPRLZ-VHCZEJTMSA-N
Is Chiral
0
Tcm Name
鸡屎藤
Chi V 3 C
0.68341
Chi V 3 P
3.49209
Es Sum D O
11.746
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
3
Hbd Count
6
Iac Total
64.286
Jurs Rasa
0.41093
Jurs Rncg
0.11834
Jurs Rncs
5.90911
Jurs Rpcg
0.23202
Jurs Rpcs
1.62516
Jurs Rpsa
0.58906
Jurs Sasa
529.557
Jurs Tasa
217.615
Jurs Tpsa
311.942
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
91.2606
Shadow Xz
55.935
Shadow Yz
29.1293
Shadow Nu
3.76839
Tcm Name2
KUAI JING CAO SU; NAN FANG TU SI ZI
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/6.消食药(8-8)/鸡屎藤/structure/caffeic acid 4-O-beta-D-glucopyranoside.mol2
Reference
589, 660
Chi V 3 Ch
0
Dipole Mag
3.52939
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
56.524
Es Sum Ss O
9.866
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6458
Kappa 2 Am
7.92234
Kappa 3 Am
4.44954
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.886
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.272
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.262
Es Sum Dss C
-0.925
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
-291.896
Jurs Dpsa 3
126.11
Jurs Fnsa 1
0.7756
Jurs Fnsa 2
-2.57916
Jurs Fnsa 3
-0.21584
Jurs Fpsa 1
0.22439
Jurs Fpsa 2
0.27834
Jurs Fpsa 3
0.0223
Jurs Pnsa 1
410.726
Jurs Pnsa 2
-1365.81
Jurs Pnsa 3
-114.298
Jurs Ppsa 1
118.831
Jurs Ppsa 3
11.8123
Jurs Wnsa 1
217.503
Jurs Wnsa 2
-723.275
Jurs Wnsa 3
-60.5273
Jurs Wpsa 1
62.9278
Jurs Wpsa 3
6.25527
Num Pi Bonds
0
Tcm Name En
Paederia scandens
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
160.054
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.638
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.621
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-0.487
Admet Ext Ppb
-15.9269
Drug Likeness
0.357
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
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
4.48768
Shadow Xyfrac
0.57608
Shadow Xzfrac
0.6946
Shadow Yzfrac
0.69293
Strain Energy
20.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
342.095
Molecular Sasa
509.279
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4202
Shadow Ylength
9.09374
Shadow Zlength
4.62269
Level1 Name En
digestant medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
449.529
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.58782
Admet Solubility
-1.049
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
LinocaffeinCaffeic acid 4-O-glucoside(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid166735-99-5CHEMBL3092675CHEBI:1423934-o-beta-d-glucopyranosylcaffeic acid4'-O-beta-D-glucopyranosylcaffeic acidFS-73424-O-beta-D-glucosyl-trans-caffeic acid
Minimized Energy
-1.12
Molecular Weight
342.100
Molecular Volume
254.16
Molecular Weight
342.298
Num Macro Chains
0
Molecular Formula
C15H18O9
Molecular Formula
C15H18O9
Molecular Formula
C15H18O9
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
268.561
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.556
Admet Ext Hepatotoxic
-9.88727
Admet Unknown Alog P98
0
Molecular Surface Area
325.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
156.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.527
Admet Ext Ppb Applicability#Md
13.8676
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0592
Admet Ext Ppb Applicability#Mdpvalue
0.000188
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
10.9454
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000265
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007362
Quantitative Estimate Of Drug Likeness（Qed）
0.217