ITCMDBv1
IngredientID 2756

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

C15H18O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2756
Core Entity Id
6250
Source Entity Count
1
Preferred Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
Name En
Pubchem Id
14158117
Smiles Canonical
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C15H18O8
Molecular Weight
326.3010
Inchikey
DSNCQKUYZOSARM-QVLXMGEUSA-N
Inchi
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
Ob Score
9.8030
Mol Logp
-1.2515
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.3420
Polar Surface Area
136.6800
Molecular Volume
244.5500
Alogp
-0.2450

Names

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

Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (E)-3-(4-Hydroxyphenyl)Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-O-(4-Coumaroyl)-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-(4-Coumaroyl)-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-(4-hydroxycinnamoyl)-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-(4-hydroxycinnamoyl)-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-p-Coumaroyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-p-Coumaroyl-|A-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
7139-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7139-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71498
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71498
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaroyl-b-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaroyl-b-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-coumaroyl glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
p-coumaroyl glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-coumaroyl-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
p-coumaroyl-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-coumaric acid glucosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-coumaric acid glucosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
6-O-p-coumaroyl-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001353
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
coumaroyl-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1-O-(4-Coumaroyl)-beta-D-glucose1-O-(4-hydroxycinnamoyl)-beta-D-glucose1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose1-O-p-Coumaroyl-1-O-p-Coumaroyl-|A-D-glucose7139-64-2A-D-glucoseCHEBI:71498p-Coumaroyl-b-D-glucosep-coumaroyl glucosep-coumaroyl-beta-D-glucoseP-coumaric acid glucosyl ester(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester6-O-p-coumaroyl-D-glucopyranoseACon1_001353[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatecoumaroyl-beta-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006676HBIN012708HBIN038997
Npass
NPC11724
Tcmid
3611035464
Tcmsp
MOL001367
Sym Map
SMIT03804
Pub Chem
1415811750906376
Tcmbank
TCMBANKIN058198TCMBANKIN031638
Etcm Ingredient
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatecoumaroyl-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-F3BF45E1ED3DITX-INGREDIENT-0EC8657A0FCDITX-INGREDIENT-D182E8CE10F4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58835
Jx
1.86745
Jy
2.00228
Bic
0.73865
Cic
0.9352
Phi
5.96616
Sic
0.79325
Log D
-0.246
Sc 0
23
Sc 1
24
Sc 2
33
Type
Other ingredients
Alog P
-0.245
Chi 0
16.9828
Chi 1
10.9179
Chi 2
9.78558
In Ch I
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1
Mol Wt
326.301
Pmi X
116.47
Energy
15.95
Sc 3 C
8
Sc 3 P
41
Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Zagreb
114
37 Flag
37
Chi 3 C
1.69215
Chi 3 P
8.18396
Chi V 0
12.0188
Chi V 1
6.90341
Chi V 2
5.05902
C Count
15
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
5.23497
Mol Log P
-1.251500000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.26
Chi 3 Ch
0
Dipole X
-3.31929
Dipole Y
2.91305
Dipole Z
-0.03346
Iac Mean
1.51213
In Ch Ikey
DSNCQKUYZOSARM-QVLXMGEUSA-N
Is Chiral
0
Ob Score
9.8039.803225665
Suppress
0
Tcm Name
桃仁
Chi V 3 C
0.62885
Chi V 3 P
3.38571
Es Sum D O
11.724
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
3
Hbd Count
5
Iac Total
61.9976
Jurs Rasa
0.47556
Jurs Rncg
0.12957
Jurs Rncs
5.9976
Jurs Rpcg
0.2596
Jurs Rpcs
1.94375
Jurs Rpsa
0.52443
Jurs Sasa
522.597
Jurs Tasa
248.53
Jurs Tpsa
274.067
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
88.1802
Shadow Xz
55.9888
Shadow Yz
29.6894
Shadow Nu
3.85563
Tcm Name2
Prunus davidiana
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus davidiana/3D/coumaroyl-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
4.4164
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
47.133
Es Sum Ss O
9.919
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6999
Kappa 2 Am
7.75266
Kappa 3 Am
4.42534
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
6.046
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.722
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.499
Es Sum Dss C
-0.845
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
-302.326
Jurs Dpsa 3
114.217
Jurs Fnsa 1
0.78925
Jurs Fnsa 2
-2.39716
Jurs Fnsa 3
-0.19791
Jurs Fpsa 1
0.21074
Jurs Fpsa 2
0.23363
Jurs Fpsa 3
0.02064
Jurs Pnsa 1
412.461
Jurs Pnsa 2
-1252.75
Jurs Pnsa 3
-103.426
Jurs Ppsa 1
110.136
Jurs Ppsa 3
10.7907
Jurs Wnsa 1
215.551
Jurs Wnsa 2
-654.682
Jurs Wnsa 3
-54.0504
Jurs Wpsa 1
57.5568
Jurs Wpsa 3
5.63921
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
-0.609
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.426
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
-0.245
Admet Ext Ppb
-16.1223
Drug Likeness
0.342
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
23
Rad Of Gyration
3.86693
Shadow Xyfrac
0.54585
Shadow Xzfrac
0.72913
Shadow Yzfrac
0.7086
Strain Energy
18.88
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
326.1
Molecular Sasa
499.643
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2066
Shadow Ylength
9.38856
Shadow Zlength
4.46271
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
440.397
Molecule Weight
326.33
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.29561
Admet Solubility
-0.766
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
1-O-(4-Coumaroyl)-beta-D-glucose7139-64-2p-Coumaroyl-b-D-glucosep-coumaroyl glucose1-O-(4-hydroxycinnamoyl)-beta-D-glucosep-coumaroyl-beta-D-glucose1-O-p-Coumaroyl-|A-D-glucoseCHEBI:714981-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose
Minimized Energy
-2.93
Molecular Weight
326.100
Molecular Volume
244.55
Molecular Weight
326.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
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
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.032
Admet Ext Hepatotoxic
-9.41627
Admet Unknown Alog P98
0
Molecular Surface Area
313.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.466
Admet Ext Ppb Applicability#Md
14.0761
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4058
Admet Ext Ppb Applicability#Mdpvalue
7.4e-05
Molecular Fractional Polar Surface Area
0.435
Admet Ext Hepatotoxic Applicability#Md
10.9178
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001204
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008023
Quantitative Estimate Of Drug Likeness（Qed）
0.342