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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16188
- Core Entity Id
- 21162
- Source Entity Count
- 1
- Preferred Name
- Daphnin
- Name En
- Pubchem Id
- 439499
- Smiles Canonical
- C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C15H16O9
- Molecular Weight
- 340.2840
- Inchikey
- HOIXTKAYCMNVMY-PVOAASPHSA-N
- Inchi
- InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3227
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4290
- Polar Surface Area
- 145.9100
- Molecular Volume
- 246.6100
- Alogp
- -0.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphnin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphnin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphnin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
daphnin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
486-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
486-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17989
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17989
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
K4REW3G17G
Role
alias
Source
HERB_v2
Preferred
No
Name
K4REW3G17G
Role
alias
Source
itcmdb_public
Preferred
No
Name
粟米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FoxtaiI MiIIet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
486-55-57-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneCHEBI:17989DaphnosideK4REW3G17G粟米SU MIFoxtaiI MiIIet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022684
Npass
NPC41844
Tcmid
4649
Tcm Id
1964422306223075161
Pub Chem
439499
Tcmbank
TCMBANKIN019079TCMBANKIN051251
Etcm Ingredient
Daphnin
Itcmdb Generated
ITX-INGREDIENT-0532DAA8A567ITX-INGREDIENT-41D3162DBA01
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93872
Jx
1.74415
Jy
1.87925
Bic
0.79502
Cic
0.64624
Phi
4.76251
Sic
0.85905
Log D
-0.515
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
-0.514
Chi 0
17.4304
Chi 1
11.4179
Chi 2
10.5159
In Ch I
InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
Mol Wt
340.284
Pmi X
142.134
Energy
19.27
Sc 3 C
10
Sc 3 P
52
Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
128
Chi 3 C
1.86122
Chi 3 P
9.51865
Chi V 0
12.2723
Chi V 1
7.15098
Chi V 2
5.40021
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.75887
Mol Log P
-1.3227
Sc 3 Ch
0
Alog P Mr
77.443
Chi 3 Ch
0
Dipole X
0.83744
Dipole Y
9.87262
Dipole Z
0.54541
Iac Mean
1.54361
In Ch Ikey
HOIXTKAYCMNVMY-PVOAASPHSA-N
Is Chiral
0
Tcm Name
粟米
Chi V 3 C
0.70728
Chi V 3 P
3.81812
Es Sum D O
11.278
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
5
Iac Total
61.7444
Jurs Rasa
0.40282
Jurs Rncg
0.12232
Jurs Rncs
5.21654
Jurs Rpcg
0.20516
Jurs Rpcs
1.88298
Jurs Rpsa
0.59717
Jurs Sasa
497.654
Jurs Tasa
200.467
Jurs Tpsa
297.187
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.2432
Shadow Xz
51.7924
Shadow Yz
31.3936
Shadow Nu
3.25712
Tcm Name2
SU MI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1913.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
9.92308
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
48.701
Es Sum Ss O
15.431
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1434
Kappa 2 Am
6.66731
Kappa 3 Am
3.14697
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.871
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.651
Es Sum Dss C
-0.665
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
-217.966
Jurs Dpsa 3
118.106
Jurs Fnsa 1
0.71899
Jurs Fnsa 2
-2.31313
Jurs Fnsa 3
-0.21041
Jurs Fpsa 1
0.281
Jurs Fpsa 2
0.39794
Jurs Fpsa 3
0.02692
Jurs Pnsa 1
357.81
Jurs Pnsa 2
-1151.13
Jurs Pnsa 3
-104.707
Jurs Ppsa 1
139.844
Jurs Ppsa 3
13.3986
Jurs Wnsa 1
178.065
Jurs Wnsa 2
-572.866
Jurs Wnsa 3
-52.108
Jurs Wpsa 1
69.5937
Jurs Wpsa 3
6.66785
Num Pi Bonds
0
Tcm Name En
FoxtaiI MiIIet
Admet Psa 2 D
148.168
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.608
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.359
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.514
Admet Ext Ppb
-18.132
Drug Likeness
0.429
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
9
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.79677
Shadow Xyfrac
0.62199
Shadow Xzfrac
0.72889
Shadow Yzfrac
0.72074
Strain Energy
21.64
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
340.079
Molecular Sasa
491.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2131
Shadow Ylength
9.32559
Shadow Zlength
4.6707
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
435.348
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.75574
Admet Solubility
-1.395
Canonical Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
486-55-5Daphnoside8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarinK4REW3G17GCHEBI:179898-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside7-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one
Minimized Energy
-2.37
Molecular Weight
340.080
Molecular Volume
246.61
Molecular Weight
340.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.141
Admet Ext Hepatotoxic
-6.18358
Admet Unknown Alog P98
0
Molecular Surface Area
306.28
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
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
13.8545
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1367
Admet Ext Ppb Applicability#Mdpvalue
0.0002
Molecular Fractional Polar Surface Area
0.476
Admet Ext Hepatotoxic Applicability#Md
10.3963
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00022
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035264
Quantitative Estimate Of Drug Likeness（Qed）
0.429