Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16185
- Core Entity Id
- 21159
- Source Entity Count
- 1
- Preferred Name
- Daphnetin-8-glucoside
- Name En
- Pubchem Id
- 5316301
- Smiles Canonical
- C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C15H16O9
- Molecular Weight
- 340.2840
- Inchikey
- MMPBHSBVPREJQC-GCJOFGIHSA-N
- Inchi
- InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 20853-56-9
- Ob Score
- 10.7570
- 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
- 244.9000
- Alogp
- -0.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphnetin-8-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daphnetin-8-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphnetin-8-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphnetin-8-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daphnetin-8-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20853-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20853-56-9
Role
alias
Source
TCMBank
Preferred
No
Name
20853-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-[(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
7-hydroxy-8-[(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
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-?(beta-?D-?Glucopyranosyloxy)?-?7-?Hydroxy-2H-?1-?Benzopyran-?2-?One
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-?(beta-?D-?Glucopyranosyloxy)?-?7-?Hydroxy-2H-?1-?Benzopyran-?2-?One
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSU5Y
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID9097462
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9097462
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40174971
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40174971
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40174971
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnetin glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Daphnetin glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetin glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0697994
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6518912539
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-986
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-002391
Role
alias
Source
TCMBank
Preferred
No
Name
XD163785
Role
alias
Source
HERB_v2
Preferred
No
Name
XD163785
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC31157928
Role
alias
Source
TCMBank
Preferred
No
Name
daphnetin-8-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
瑞香花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RUI XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Winter Daphne Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20853-56-92H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin7-hydroxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone8-?(beta-?D-?Glucopyranosyloxy)?-?7-?Hydroxy-2H-?1-?Benzopyran-?2-?OneAC1NSU5YDTXCID9097462DTXSID40174971Daphnetin glucosideFT-0697994MCULE-6518912539MolPort-001-740-986NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneNP-002391XD163785ZINC31157928瑞香花RUI XIANG HUAWinter Daphne Flower
Cross References
Trusted external identifiers retained for this final record.
Cas
20853-56-9
Herb
HBIN022679
Npass
NPC239568
Tcmid
4645
Tcmsp
MOL005219
Sym Map
SMIT01184
Pub Chem
5316301
Tcmbank
TCMBANKIN021833TCMBANKIN050797
Etcm Ingredient
Daphnetin-8-glucoside
Itcmdb Generated
ITX-INGREDIENT-F4EBF624A770ITX-INGREDIENT-93006D0DEF71
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85538
Jx
1.80307
Jy
1.94376
Bic
0.7782
Cic
0.72957
Phi
4.76251
Sic
0.84087
Log D
-1.209
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
-0.514
Chi 0
17.4304
Chi 1
11.4179
Chi 2
10.5378
In Ch I
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1
Mol Wt
340.284
Pmi X
179.852
Cas Id
20853-56-9
Energy
24.92
Sc 3 C
10
Sc 3 P
52
Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Zagreb
128
Chi 3 C
1.87389
Chi 3 P
9.43455
Chi V 0
12.2723
Chi V 1
7.15098
Chi V 2
5.40172
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.75887
Mol Log P
-1.3227
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.443
Chi 3 Ch
0
Dipole X
6.23124
Dipole Y
8.41952
Dipole Z
-0.41843
Iac Mean
1.54361
In Ch Ikey
MMPBHSBVPREJQC-GCJOFGIHSA-N
Is Chiral
0
Ob Score
10.75697110.7569710510.757
Suppress
0
Tcm Name
瑞香花
Chi V 3 C
0.70803
Chi V 3 P
3.8059
Es Sum D O
11.406
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
0.46248
Jurs Rncg
0.12233
Jurs Rncs
4.66653
Jurs Rpcg
0.20519
Jurs Rpcs
1.83372
Jurs Rpsa
0.53751
Jurs Sasa
489.853
Jurs Tasa
226.552
Jurs Tpsa
263.301
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
87.9009
Shadow Xz
46.2425
Shadow Yz
32.3938
Shadow Nu
2.97411
Tcm Name2
RUI XIANG HUA
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1909.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
10.4829
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
48.636
Es Sum Ss O
15.598
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
2.787
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.269
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.65
Es Sum Dss C
-0.675
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
-207.75
Jurs Dpsa 3
106.868
Jurs Fnsa 1
0.71205
Jurs Fnsa 2
-2.29057
Jurs Fnsa 3
-0.1907
Jurs Fpsa 1
0.28794
Jurs Fpsa 2
0.40771
Jurs Fpsa 3
0.02746
Jurs Pnsa 1
348.802
Jurs Pnsa 2
-1122.04
Jurs Pnsa 3
-93.4135
Jurs Ppsa 1
141.051
Jurs Ppsa 3
13.454
Jurs Wnsa 1
170.862
Jurs Wnsa 2
-549.634
Jurs Wnsa 3
-45.7589
Jurs Wpsa 1
69.0944
Jurs Wpsa 3
6.59048
Num Pi Bonds
0
Tcm Name En
Winter Daphne Flower
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
-0.624
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.513
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
-20.8333
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
3.51991
Shadow Xyfrac
0.69254
Shadow Xzfrac
0.7113
Shadow Yzfrac
0.75905
Strain Energy
22.93
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
13.905
Shadow Ylength
9.12796
Shadow Zlength
4.67533
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
435.348
Molecule Weight
340.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.93813
Admet Solubility
-1.425
Canonical Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
20853-56-9Daphnetin glucoside7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneDTXSID401749712H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-8-?(beta-?D-?Glucopyranosyloxy)?-?7-?Hydroxy-2H-?1-?Benzopyran-?2-?One7-hydroxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-oneDTXCID9097462XD163785
Minimized Energy
1.99
Molecular Weight
340.080
Molecular Volume
244.9
Molecular Weight
340.28
Molecule Formula
C15H16O9
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
-1.118
Admet Ext Hepatotoxic
-6.43298
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)
0.004
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