ITCMDBv1
IngredientID 2696

(2s)-2-phenyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid

C14H18O8

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2696
Core Entity Id
6186
Source Entity Count
1
Preferred Name
(2s)-2-phenyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Name En
Pubchem Id
10125665
Smiles Canonical
C1=CC=C(C=C1)C(C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula
C14H18O8
Molecular Weight
314.2900
Inchikey
PRBPGFIPERGSFI-SSLNLQFTSA-N
Inchi
InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)/t8-,9-,10+,11-,12+,14+/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
8.2700
Mol Logp
-1.3712
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4490
Polar Surface Area
136.6800
Molecular Volume
233.2300
Alogp
-0.9050

Names

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

Name
(2S)-2-Phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyacetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-phenyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-phenyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-phenyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID101349303
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101349303
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mandelic acid-I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Mandelic acid-I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mandelic acid B -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus persica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TAO REN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-ethanoic acid(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetic acid(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acetic acid(2S)-2-phenyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]acetic acidDTXSID101349303Mandelic acid-I(2)-D-glucopyranosideMandelic acid B -D-glucopyranoside桃仁Prunus persicaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006606
Tcmid
210948674
Tcmsp
MOL001364
Sym Map
SMIT03802
Pub Chem
10125665
Tcmbank
TCMBANKIN014825TCMBANKIN033258
Etcm Ingredient
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acidMandelic acid B -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-886A8F1128BFITX-INGREDIENT-81ED307604C4ITX-INGREDIENT-A8B9B883CA67

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.53831
Jx
2.0531
Jy
2.20837
Bic
0.74414
Cic
0.92112
Phi
5.59171
Sic
0.79344
Log D
-2.378
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
-0.905
Chi 0
16.2756
Chi 1
10.4516
Chi 2
9.28312
In Ch I
InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)/t8-,9-,10+,11-,12+,14+/m1/s1
Mol Wt
314.29
Pmi X
158.555
Energy
22.96
Sc 3 C
8
Sc 3 P
42
Smiles
C(O[H])(=O)[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])c2c([H])c([H])c([H])c([H])c2[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.54676
Chi 3 P
7.96225
Chi V 0
11.5188
Chi V 1
6.69098
Chi V 2
4.96232
C Count
14
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.30839
Mol Log P
-1.3712
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.117
Chi 3 Ch
0
Dipole X
1.08024
Dipole Y
0.38696
Dipole Z
0.04357
Iac Mean
1.51288
In Ch Ikey
PRBPGFIPERGSFI-SSLNLQFTSA-N
Is Chiral
0
Ob Score
8.2699718.2699712558.27
Suppress
0
Tcm Name
桃仁
Chi V 3 C
0.61783
Chi V 3 P
3.44526
Es Sum D O
11.353
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
3
Hbd Count
4
Iac Total
60.5155
Jurs Rasa
0.49525
Jurs Rncg
0.12591
Jurs Rncs
4.69487
Jurs Rpcg
0.24498
Jurs Rpcs
0.88756
Jurs Rpsa
0.50474
Jurs Sasa
468.665
Jurs Tasa
232.107
Jurs Tpsa
236.559
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.2578
Shadow Xz
44.8477
Shadow Yz
32.9746
Shadow Nu
2.67301
Tcm Name2
Prunus persica
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/Mandelic acid B -D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
1.14829
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
47.56
Es Sum Ss O
10.385
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9716
Kappa 2 Am
7.24842
Kappa 3 Am
3.69816
Num Hdonors
5
Num Chains
7
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
8.019
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.325
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.303
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
-296.699
Jurs Dpsa 3
103.68
Jurs Fnsa 1
0.81653
Jurs Fnsa 2
-2.55214
Jurs Fnsa 3
-0.19924
Jurs Fpsa 1
0.18346
Jurs Fpsa 2
0.2189
Jurs Fpsa 3
0.02199
Jurs Pnsa 1
382.682
Jurs Pnsa 2
-1196.1
Jurs Pnsa 3
-93.3723
Jurs Ppsa 1
85.9833
Jurs Ppsa 3
10.3081
Jurs Wnsa 1
179.35
Jurs Wnsa 2
-560.57
Jurs Wnsa 3
-43.7604
Jurs Wpsa 1
40.2974
Jurs Wpsa 3
4.83103
Num Pi Bonds
0
Tcm Name En
TAO REN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
139.238
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
-0.618
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.892
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.905
Admet Ext Ppb
-15.2424
Drug Likeness
0.449
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
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
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
2.88084
Shadow Xyfrac
0.65143
Shadow Xzfrac
0.64819
Shadow Yzfrac
0.69803
Strain Energy
19.98
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
314.1
Molecular Sasa
476.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5994
Shadow Ylength
9.28502
Shadow Zlength
5.08766
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
418.308
Molecule Weight
314.32
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.68832
Admet Solubility
-0.233
Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
DTXSID101349303Mandelic acid-I(2)-D-glucopyranoside
Minimized Energy
2.98
Molecular Weight
314.100
Molecular Volume
233.23
Molecular Weight
314.32
Num Macro Chains
0
Molecular Formula
C14H18O8
Molecular Formula
C14H18O8
Molecular Formula
C14H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.644
Admet Ext Hepatotoxic
-10.4025
Admet Unknown Alog P98
0
Molecular Surface Area
300.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.488
Admet Ext Ppb Applicability#Md
11.128
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9351
Admet Ext Ppb Applicability#Mdpvalue
0.420632
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
8.438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00339
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.732366
Quantitative Estimate Of Drug Likeness（Qed）
0.449