ITCMDBv1
IngredientID 12386

Eugenylglucoside

C15H20O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12386
Core Entity Id
16937
Source Entity Count
1
Preferred Name
Eugenylglucoside
Name En
Pubchem Id
3084296
Smiles Canonical
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula
C15H20O7
Molecular Weight
312.3180
Inchikey
SUXVWSIPTXXPOZ-UXXRCYHCSA-N
Inchi
InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2/t11-,12-,13+,14-,15-/m1/s1
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
18604-50-7
Ob Score
17.5930
Mol Logp
-0.3976
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4560
Polar Surface Area
108.6100
Molecular Volume
259.3000
Alogp
0.6490

Names

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

Name
Beta-D-Glucopyranoside, 2-Methoxy-4-(2-Propenyl)Phenyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-D-Glucopyranoside, 2-Methoxy-4-(2-Propenyl)Phenyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-d-glucopyranoside,2-methoxy-4-(2-propenyl)phenyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-d-glucopyranoside,2-methoxy-4-(2-propenyl)phenyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eugenylglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eugenylglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
eugenyl glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
eugenyl,glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enyl-phenoxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
18604-50-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
18604-50-7
Role
alias
Source
HERB_v2
Preferred
No
Name
18604-50-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL254421
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254421
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463487
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463487
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrusin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrusin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenyl glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenyl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
TF6DX3Y0J8
Role
alias
Source
itcmdb_public
Preferred
No
Name
TF6DX3Y0J8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TF6DX3Y0J8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TF6DX3Y0J8
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
citrusin c
Role
alias
Source
TCMBank
Preferred
No
Name
eugenol O-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
eugenol O-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
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
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Beta-D-Glucopyranoside, 2-Methoxy-4-(2-Propenyl)PhenylBeta-d-glucopyranoside,2-methoxy-4-(2-propenyl)phenyleugenyl glucosideeugenyl,glucoside乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enyl-phenoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol18604-50-7CHEMBL254421CHEMBL463487CitrusinCitrusin CTF6DX3Y0J8UNII-TF6DX3Y0J8eugenol O-beta-d-glucopyranoside14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
18604-50-7
Herb
HBIN018075HBIN021014HBIN026079
Npass
NPC19470NPC270849
Tcmid
329667524
Tcmsp
MOL013429
Sym Map
SMIT14077
Tcm Id
5594
Pub Chem
308429653167509945189
Tcmbank
TCMBANKIN045488TCMBANKIN049577TCMBANKIN061618
Etcm Ingredient
Eugenylglucosideeugenyl glucosideeugenyl,glucoside
Itcmdb Generated
ITX-INGREDIENT-04B7EA3D287DITX-INGREDIENT-1BFF423E3830ITX-INGREDIENT-3B8BAC3144D7ITX-INGREDIENT-3C87C6E005A4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67531
Jx
2.07042
Jy
2.21807
Bic
0.76451
Cic
0.84825
Phi
6.25427
Sic
0.81248
Log D
0.649
Sc 0
23
Sc 1
24
Sc 2
33
Type
Other ingredients
Alog P
0.649
Chi 0
16.9828
Chi 1
11.0108
Chi 2
9.37332
In Ch I
InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2/t11-,12-,13+,14-,15-/m1/s1InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
312.318326.345
Pmi X
146.766
Cas Id
18604-50-7
Energy
26.22
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)Oc1(C([H])([H])C([H])=C([H])[H])c([H])c(OC([H])([H])[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c1[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.44814
Chi 3 P
8.35095
Chi V 0
12.8311
Chi V 1
7.26409
Chi V 2
5.29313
C Count
16
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
4.54545
Mol Log P
-0.3976-0.7006000000000006
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.933
Chi 3 Ch
0
Dipole X
-2.68877
Dipole Y
0.51681
Dipole Z
0.39508
Iac Mean
1.45276
In Ch Ikey
SUXVWSIPTXXPOZ-UXXRCYHCSA-NVADSVXSGIFBZLI-IBEHDNSVSA-N
Is Chiral
0
Ob Score
17.59317.59340917.59340904
Suppress
0
Tcm Name
乌梅(绿萼梅)
Admet Bbb
-1.695
Chi V 3 C
0.64568
Chi V 3 P
3.69964
Es Sum D O
0
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
3
Hbd Count
4
Iac Total
65.3744
Jurs Rasa
0.63397
Jurs Rncg
0.13555
Jurs Rncs
6.91342
Jurs Rpcg
0.19394
Jurs Rpcs
2.01427
Jurs Rpsa
0.36602
Jurs Sasa
518.124
Jurs Tasa
328.476
Jurs Tpsa
189.649
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
89.8234
Shadow Xz
56.2817
Shadow Yz
33.2036
Shadow Nu
3.26357
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/eugenyl glucoside.mol2/TCM_database/2007_3d_all/07525.mol2
Reference
2114, 4641
Chi V 3 Ch
0
Dipole Mag
2.76634
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
38.694
Es Sum Ss O
16.128
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.025
Kappa 2 Am
7.9805
Kappa 3 Am
3.96146
Num Hdonors
45
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
0
Es Count T N
0
Es Sum Aa Ch
5.225
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.712
Es Sum Aas N
0
Es Sum D Ch2
3.67
Es Sum Dds N
0
Es Sum Ds Ch
1.756
Es Sum Dss C
0
Es Sum S Ch3
1.479
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.7
Jurs Dpsa 3
96.2863
Jurs Fnsa 1
0.70911
Jurs Fnsa 2
-2.05877
Jurs Fnsa 3
-0.16147
Jurs Fpsa 1
0.29088
Jurs Fpsa 2
0.28826
Jurs Fpsa 3
0.02436
Jurs Pnsa 1
367.412
Jurs Pnsa 2
-1066.7
Jurs Pnsa 3
-83.6599
Jurs Ppsa 1
150.712
Jurs Ppsa 3
12.6263
Jurs Wnsa 1
190.365
Jurs Wnsa 2
-552.682
Jurs Wnsa 3
-43.3463
Jurs Wpsa 1
78.0877
Jurs Wpsa 3
6.54201
Num Pi Bonds
0
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
110.052
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.149
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.651
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
0.649
Admet Ext Ppb
-15.0794
Drug Likeness
0.4560.527
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.10555
Shadow Xyfrac
0.58645
Shadow Xzfrac
0.719
Shadow Yzfrac
0.7075
Strain Energy
18.85
Es Count Ss Ch2
2
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
326.137
Molecular Sasa
519.347
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9833
Shadow Ylength
9.58266
Shadow Zlength
4.89747
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
3
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCOC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
452.989
Molecule Weight
326.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.15773
Admet Solubility
-1.197
Canonical Smiles
C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OCOC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Eugenyl glucosideCitrusin C18604-50-7UNII-TF6DX3Y0J8TF6DX3Y0J8(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triolbeta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenylCHEMBL463487eugenol O-beta-d-glucopyranosideCitrusin
Minimized Energy
7.37
Molecular Weight
312.120326.140
Molecular Volume
259.3
Molecular Weight
326.34326.34 g/mol326.342
Num Macro Chains
0
Molecular Formula
C15H20O7C16H22O7
Molecular Formula
C16H22O7
Molecular Formula
C15H20O7C16H22O7
Num Rotatable Bonds
56
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
6
Molecular Polar Sasa
176.75
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.368
Admet Ext Hepatotoxic
-6.79512
Admet Unknown Alog P98
0
Molecular Surface Area
332.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
108.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.34
Admet Ext Ppb Applicability#Md
12.6149
Fda Maximum Daily Dose (Fdamdd)
0.0090.0130.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7001
Admet Ext Ppb Applicability#Mdpvalue
0.019184
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
10.8485
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009922
Quantitative Estimate Of Drug Likeness（Qed）
0.4560.527