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Herb: 3Ingredient: 1Target: 11Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25822
- Core Entity Id
- 31896
- Source Entity Count
- 1
- Preferred Name
- Melilotoside
- Name En
- Pubchem Id
- 5280759
- Smiles Canonical
- C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C15H18O8
- Molecular Weight
- 326.3010
- Inchikey
- GVRIYIMNJGULCZ-ZMKUSUEASA-N
- Inchi
- InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 618-67-7
- Ob Score
- 36.8540
- Mol Logp
- -1.0369
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4330
- Polar Surface Area
- 136.6800
- Molecular Volume
- 244.9000
- Alogp
- -0.2450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melilotoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melilotoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melilotoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melilotoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
melilotoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[2-[(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-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[2-[(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
(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(2-(beta-D-glucopyranosyloxy)phenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
618-67-7
Role
alias
Source
TCMBank
Preferred
No
Name
618-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
618-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000252
Role
alias
Source
TCMBank
Preferred
No
Name
C05158
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17531
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17531
Role
alias
Source
TCMBank
Preferred
No
Name
M87W7715UB
Role
alias
Source
itcmdb_public
Preferred
No
Name
M87W7715UB
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001978
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucosyl-2-coumarate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucosyl-2-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucosyl-2-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Melilotoside
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Melilotoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-beta-D-Glucosyl-2-hydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-D-Glucosyl-2-hydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-beta-D-Glucosyl-2-hydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-beta-D-glucosyl-2-hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-D-glucosyl-2-hydroxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-beta-D-glucosyl-2-hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarinic acid-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coumarinic acid-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
避汗草; 茅香花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI HAN CAO; MAO XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daghestan SweetcIover; Vanillagrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-[2-[(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
2-(beta-D-glucosyloxy)-cis-cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2446-60-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucosyl-2-coumarinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-glucosyl-2-coumarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-beta-D-glucosyl-2-hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-coumarinic acid-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-melilotoside
Role
alias
Source
HERB_v2
Preferred
No
Name
coumarinicacid-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoic acid(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acrylic acid(E)-3-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-enoic acid2-Propenoic acid, 3-(2-(beta-D-glucopyranosyloxy)phenyl)-, (E)-618-67-7ACon1_000252C05158CHEBI:17531M87W7715UBMEGxp0_001978beta-D-Glucosyl-2-coumaratetrans-Melilotosidetrans-beta-D-Glucosyl-2-hydroxycinnamatetrans-beta-D-glucosyl-2-hydroxycinnamic acidCoumarinic acid-beta-D-glucoside避汗草; 茅香花PI HAN CAO; MAO XIANG HUADaghestan SweetcIover; Vanillagrass(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid(Z)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid2-(beta-D-glucosyloxy)-cis-cinnamic acid2446-60-8beta-D-Glucosyl-2-coumarinatebeta-D-glucosyl-2-coumarinic acidcis-beta-D-glucosyl-2-hydroxycinnamic acidcis-coumarinic acid-beta-D-glucosidecis-melilotosidecoumarinicacid-β-d-glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
618-67-7
Herb
HBIN034692HBIN021612
Npass
NPC146540NPC81563
Tcmid
308214142
Tcmsp
MOL004101
Sym Map
SMIT06076
Pub Chem
52807595316113
Tcmbank
TCMBANKIN028258TCMBANKIN055515TCMBANKIN058279
Etcm Ingredient
melilotosideCoumarinic acid-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-DDC85AF7F22FITX-INGREDIENT-D2703FD77E6DITX-INGREDIENT-E7275CF75B10
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
2.0858
Jy
2.22872
Bic
0.77445
Cic
0.76129
Phi
5.96616
Sic
0.8317
Log D
-1.703
Sc 0
23
Sc 1
24
Sc 2
33
Type
Other ingredients,Metabolic ingredients
Alog P
-0.245
Chi 0
16.9828
Chi 1
10.9347
Chi 2
9.75297
In Ch I
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
326.301
Pmi X
156.757
Cas Id
618-67-7
Energy
23.39
Sc 3 C
8
Sc 3 P
42
Smiles
C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
114
Chi 3 C
1.65226
Chi 3 P
8.0625
Chi V 0
12.0188
Chi V 1
6.9094
Chi V 2
5.02452
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
4.98866
Mol Log P
-1.0369
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.26
Chi 3 Ch
0
Dipole X
-2.00904
Dipole Y
-2.14115
Dipole Z
0.40227
Iac Mean
1.51213
In Ch Ikey
GVRIYIMNJGULCZ-ZMKUSUEASA-N
Is Chiral
0
Ob Score
36.85436.8544555736.854456
Suppress
0
Tcm Name
避汗草; 茅香花
Chi V 3 C
0.60494
Chi V 3 P
3.41605
Es Sum D O
10.605
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
3
Hbd Count
4
Iac Total
61.9976
Jurs Rasa
0.45382
Jurs Rncg
0.12912
Jurs Rncs
5.09119
Jurs Rpcg
0.25258
Jurs Rpcs
2.31825
Jurs Rpsa
0.54617
Jurs Sasa
495.476
Jurs Tasa
224.861
Jurs Tpsa
270.615
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
87.5271
Shadow Xz
51.0672
Shadow Yz
32.4735
Shadow Nu
3.17326
Tcm Name2
PI HAN CAO; MAO XIANG HUA
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1684.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.96353
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
47.199
Es Sum Ss O
10.725
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6999
Kappa 2 Am
7.75266
Kappa 3 Am
4.20871
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
6.431
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.64
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.233
Es Sum Dss C
-1.132
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
-245.737
Jurs Dpsa 3
110.938
Jurs Fnsa 1
0.74798
Jurs Fnsa 2
-2.27978
Jurs Fnsa 3
-0.20107
Jurs Fpsa 1
0.25201
Jurs Fpsa 2
0.28206
Jurs Fpsa 3
0.02283
Jurs Pnsa 1
370.606
Jurs Pnsa 2
-1129.57
Jurs Pnsa 3
-99.6223
Jurs Ppsa 1
124.869
Jurs Ppsa 3
11.316
Jurs Wnsa 1
183.626
Jurs Wnsa 2
-559.676
Jurs Wnsa 3
-49.3604
Jurs Wpsa 1
61.8695
Jurs Wpsa 3
5.60682
Num Pi Bonds
0
Tcm Name En
Daghestan SweetcIover; Vanillagrass
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
-0.565
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.974
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
-15.3822
Drug Likeness
0.433
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.21927
Shadow Xyfrac
0.63101
Shadow Xzfrac
0.71436
Shadow Yzfrac
0.7429
Strain Energy
20.1
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
15.0614
Shadow Ylength
9.20949
Shadow Zlength
4.74632
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
440.397
Molecule Weight
326.33
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.70552
Admet Solubility
-0.822
Canonical Smiles
C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
trans-Melilotoside618-67-7CHEBI:17531(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acidbeta-D-Glucosyl-2-coumarateM87W7715UBtrans-beta-D-glucosyl-2-hydroxycinnamic acidtrans-beta-D-Glucosyl-2-hydroxycinnamate(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid
Minimized Energy
3.29
Molecular Weight
326.100
Molecular Volume
244.9
Molecular Weight
326.3
Num Macro Chains
0
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Molecular Formula
C15H18O8
Num Rotatable Bonds
5
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
-2.051
Admet Ext Hepatotoxic
-8.95074
Admet Unknown Alog P98
0
Molecular Surface Area
313.84
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
14.2891
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1502
Admet Ext Ppb Applicability#Mdpvalue
0.000027
Molecular Fractional Polar Surface Area
0.435
Admet Ext Hepatotoxic Applicability#Md
12.4566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000023
Quantitative Estimate Of Drug Likeness（Qed）
0.433