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Herb: 3Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17176
- Core Entity Id
- 22261
- Source Entity Count
- 1
- Preferred Name
- Dihydromelilotoside
- Name En
- Pubchem Id
- 5316728
- Smiles Canonical
- C1=CC=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C15H20O8
- Molecular Weight
- 328.3170
- Inchikey
- FXEOLMWSBWXMSF-TVKJYDDYSA-N
- Inchi
- InChI=1S/C15H20O8/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/h1-4,10,12-16,19-21H,5-7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- C1=CC=C(C(=C1)CCC(=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
- -1.1175
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4430
- Polar Surface Area
- 136.6800
- Molecular Volume
- 250.3800
- Alogp
- -0.2210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydromelilotoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydromelilotoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydromelilotoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydromelilotoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydromelilotoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24696-05-7
Role
alias
Source
HERB_v2
Preferred
No
Name
24696-05-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUKW
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040736808
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736808
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50310449
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50310449
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50310449
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:149603
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:149603
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1087938
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1087938
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1087938
Role
alias
Source
TCMBank
Preferred
No
Name
Compound NP-025238
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-025238
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801315466
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801315466
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydromelilotoside
Role
alias
Source
TCMBank
Preferred
No
Name
避汗草; 桂枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI HAN CAO; GUI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daghestan SweetcIover; Cassiabarktree Twig
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24696-05-73-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)propanoic acid3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acidAC1NSUKWAKOS040736808BDBM50310449CHEBI:149603CHEMBL1087938Compound NP-025238DTXSID801315466避汗草; 桂枝PI HAN CAO; GUI ZHIDaghestan SweetcIover; Cassiabarktree Twig
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023925
Npass
NPC269421
Tcmid
5664
Sym Map
SMIT15081
Pub Chem
5316728
Tcmbank
TCMBANKIN004456TCMBANKIN055728
Etcm Ingredient
Dihydromelilotoside
Itcmdb Generated
ITX-INGREDIENT-EDFEEC7E3058ITX-INGREDIENT-BFC0B735CFC1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
2.02266
Jy
2.16109
Bic
0.76451
Cic
0.84825
Phi
6.19249
Sic
0.81248
Log D
-1.681
Sc 0
23
Sc 1
24
Sc 2
33
Type
Blood ingredients,Other ingredients
Alog P
-0.221
Chi 0
16.9828
Chi 1
10.9347
Chi 2
9.75297
In Ch I
InChI=1S/C15H20O8/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/h1-4,10,12-16,19-21H,5-7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
328.3170000000001
Pmi X
272.726
Energy
28.99
Sc 3 C
8
Sc 3 P
42
Smiles
C1=CC=C(C(=C1)CCC(=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
12.2783
Chi V 1
7.20582
Chi V 2
5.31658
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
4.98866
Mol Log P
-1.1175
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.091
Chi 3 Ch
0
Dipole X
-1.84988
Dipole Y
-1.33538
Dipole Z
-0.06115
Iac Mean
1.49505
In Ch Ikey
FXEOLMWSBWXMSF-TVKJYDDYSA-N
Is Chiral
0
Suppress
0
Tcm Name
避汗草;
桂枝
Chi V 3 C
0.63551
Chi V 3 P
3.67238
Es Sum D O
10.692
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
3
Hbd Count
4
Iac Total
64.2875
Jurs Rasa
0.45103
Jurs Rncg
0.1291
Jurs Rncs
6.69528
Jurs Rpcg
0.23236
Jurs Rpcs
2.24485
Jurs Rpsa
0.54896
Jurs Sasa
507.109
Jurs Tasa
228.725
Jurs Tpsa
278.384
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
88.7254
Shadow Xz
44.3373
Shadow Yz
37.1043
Shadow Nu
2.72738
Tcm Name2
PI HAN CAO;
GUI ZHI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2347.mol2
Reference
6, 1155
Chi V 3 Ch
0
Dipole Mag
2.28232
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
47.34
Es Sum Ss O
10.8
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.956
Kappa 2 Am
7.93202
Kappa 3 Am
4.32817
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
6.654
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.907
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.952
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
-295.049
Jurs Dpsa 3
113.721
Jurs Fnsa 1
0.79091
Jurs Fnsa 2
-2.4109
Jurs Fnsa 3
-0.20109
Jurs Fpsa 1
0.20908
Jurs Fpsa 2
0.2326
Jurs Fpsa 3
0.02316
Jurs Pnsa 1
401.079
Jurs Pnsa 2
-1222.59
Jurs Pnsa 3
-101.974
Jurs Ppsa 1
106.03
Jurs Ppsa 3
11.747
Jurs Wnsa 1
203.391
Jurs Wnsa 2
-619.985
Jurs Wnsa 3
-51.7122
Jurs Wpsa 1
53.7688
Jurs Wpsa 3
5.95698
Num Pi Bonds
0
Tcm Name En
Daghestan SweetcIover;
Cassiabarktree Twig
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
-0.414
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.866
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
-0.221
Admet Ext Ppb
-13.5623
Drug Likeness
0.443
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
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
20
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.18106
Shadow Xyfrac
0.63524
Shadow Xzfrac
0.71148
Shadow Yzfrac
0.72453
Strain Energy
26.82
Es Count Ss Ch2
3
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
328.116
Molecular Sasa
506.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0369
Shadow Ylength
10.7136
Shadow Zlength
4.77999
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
442.683
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.00999
Admet Solubility
-0.741
Canonical Smiles
C1=CC=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
CHEMBL10879383-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid24696-05-73-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)propanoic acidCompound NP-025238CHEBI:149603DTXSID801315466BDBM50310449AKOS040736808
Minimized Energy
2.17
Molecular Weight
328.120
Molecular Volume
250.38
Molecular Weight
328.31 g/mol
Molecule Formula
C15H20O8
Num Macro Chains
0
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Num Rotatable Bonds
6
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
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.607
Admet Ext Hepatotoxic
-9.26796
Admet Unknown Alog P98
0
Molecular Surface Area
318.48
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
0.46
Admet Ext Ppb Applicability#Md
13.9728
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.3028
Admet Ext Ppb Applicability#Mdpvalue
0.000118
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
12.6997
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
8e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.443