Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34326
- Core Entity Id
- 41350
- Source Entity Count
- 1
- Preferred Name
- Syringetin-3-o-beta-d-glucoside
- Name En
- Pubchem Id
- 5321577
- Smiles Canonical
- COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
- Molecular Formula
- C23H24O13
- Molecular Weight
- 508.4320
- Inchikey
- JMFWYRWPJVEZPV-AVGVHVDKSA-N
- Inchi
- InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2273
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2300
- Polar Surface Area
- 204.8300
- Molecular Volume
- 375.5800
- Alogp
- -0.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Syringetin-3-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Syringetin-3-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Syringetin-3-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
骆驼刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO TUO CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manaplant Alhagi Sweet Secretion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
40039-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
40039-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192639
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1600723
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1600723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001346144
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001346144
Role
alias
Source
HERB_v2
Preferred
No
Name
JMFWYRWPJVEZPV-AVGVHVDKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JMFWYRWPJVEZPV-AVGVHVDKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4650080
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4650080
Role
alias
Source
itcmdb_public
Preferred
No
Name
SYRINGETIN-3-GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SYRINGETIN-3-GLUCOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Syringetin 3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Syringetin 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
syringetin-3-o-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
syringetin-3-o-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
syringetin-3-o-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Syringetin-3-O-bata-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
骆驼刺LUO TUO CIManaplant Alhagi Sweet Secretion40039-49-4CHEBI:192639CHEMBL1600723DTXSID001346144JMFWYRWPJVEZPV-AVGVHVDKSA-NSCHEMBL4650080SYRINGETIN-3-GLUCOSIDESyringetin 3-O-beta-D-glucosidesyringetin-3-o-glucosidesyringetin-3-o-β-d-glucosideSyringetin-3-O-bata-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045288
Npass
NPC226304
Tcmid
2054731947
Pub Chem
5321577
Tcmbank
TCMBANKIN048980TCMBANKIN026431
Etcm Ingredient
Syringetin-3-O-bata-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-774A93A773ACITX-INGREDIENT-B294C0921F50
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12063
Jx
1.77274
Jy
1.9062
Bic
0.74184
Cic
1.04928
Phi
7.62913
Sic
0.79703
Log D
-1.077
Sc 0
36
Sc 1
39
Sc 2
58
Alog P
-0.09
Chi 0
26.3087
Chi 1
17.103
Chi 2
15.7182
In Ch I
InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
Mol Wt
508.4320000000001
Pmi X
787.519
Energy
39.29
Sc 3 C
16
Sc 3 P
82
Smiles
c1(O[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])=C(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
194
37 Flag
37
Chi 3 C
2.8699
Chi 3 P
14.291
Chi V 0
18.9832
Chi V 1
10.561
Chi V 2
7.97196
C Count
23
Kappa 1
28.9941
Kappa 2
12.0273
Kappa 3
5.6734
Mol Log P
-0.2273000000000001
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
119.091
Chi 3 Ch
0
Dipole X
4.26921
Dipole Y
-2.8621
Dipole Z
1.4192
Iac Mean
1.53711
In Ch Ikey
JMFWYRWPJVEZPV-AVGVHVDKSA-N
Is Chiral
0
Tcm Name
骆驼刺
Chi V 3 C
1.08066
Chi V 3 P
5.7421
Es Sum D O
13.47
Es Sum T N
0
E Adj Equ
591.49
E Adj Mag
795.526
Hba Count
6
Hbd Count
7
Iac Total
92.2267
Jurs Rasa
0.49432
Jurs Rncg
0.08552
Jurs Rncs
2.4009
Jurs Rpcg
0.10983
Jurs Rpcs
0.74279
Jurs Rpsa
0.50567
Jurs Sasa
640.556
Jurs Tasa
316.641
Jurs Tpsa
323.915
Num Atoms
36
Num Bonds
39
Num Rings
4
Shadow Xy
129.868
Shadow Xz
53.1606
Shadow Yz
49.1182
Shadow Nu
3.07568
Tcm Name2
LUO TUO CI
V Adj Equ
425.321
V Adj Mag
490.261
Mol2 Path
/TCM_database/2003_3d_all/8011.mol2
Reference
498
Chi V 3 Ch
0
Dipole Mag
5.33215
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
70.469
Es Sum Ss O
27.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.4335
Kappa 2 Am
10.3902
Kappa 3 Am
4.74417
Num Hdonors
7
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.546
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.063
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.875
Es Sum S Ch3
2.548
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-144.461
Jurs Dpsa 3
137.086
Jurs Fnsa 1
0.61276
Jurs Fnsa 2
-2.81964
Jurs Fnsa 3
-0.18257
Jurs Fpsa 1
0.38723
Jurs Fpsa 2
0.78825
Jurs Fpsa 3
0.03144
Jurs Pnsa 1
392.509
Jurs Pnsa 2
-1806.14
Jurs Pnsa 3
-116.941
Jurs Ppsa 1
248.047
Jurs Ppsa 3
20.1454
Jurs Wnsa 1
251.424
Jurs Wnsa 2
-1156.93
Jurs Wnsa 3
-74.9071
Jurs Wpsa 1
158.888
Jurs Wpsa 3
12.9043
Num Pi Bonds
0
Tcm Name En
Manaplant Alhagi Sweet Secretion
Level1 Name
7.止血药(25-26)
Level2 Name
3.收敛止血药(9-9)
Admet Psa 2 D
207.659
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
7
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.74
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.42
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
7
Admet Alog P98
-0.09
Admet Ext Ppb
-14.9678
Drug Likeness
0.23
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
2
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
13
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
23
Organic Count
36
Rad Of Gyration
4.01076
Shadow Xyfrac
0.5821
Shadow Xzfrac
0.66066
Shadow Yzfrac
0.67713
Strain Energy
39.61
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
508.122
Molecular Sasa
677.415
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7317
Shadow Ylength
14.1817
Shadow Zlength
5.11486
Level1 Name En
hemostatic medicinal
Level2 Name En
astringent hemostatic medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
597.659
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.02497
Admet Solubility
-4.08
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
syringetin-3-o-glucoside40039-49-4Syringetin 3-O-beta-D-glucosideSYRINGETIN-3-GLUCOSIDESyringetin 3-O-glucosideSCHEMBL4650080CHEMBL1600723CHEBI:192639JMFWYRWPJVEZPV-AVGVHVDKSA-NDTXSID001346144
Minimized Energy
-0.32
Molecular Weight
508.120
Molecular Volume
375.58
Molecular Weight
508.429
Num Macro Chains
0
Molecular Formula
C23H24O13
Molecular Formula
C23H24O13
Molecular Formula
C23H24O13
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
322.155
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-1.789
Admet Ext Hepatotoxic
-2.15556
Admet Unknown Alog P98
0
Molecular Surface Area
472.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
204.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.475
Admet Ext Ppb Applicability#Md
12.5532
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.1489
Admet Ext Ppb Applicability#Mdpvalue
0.022978
Molecular Fractional Polar Surface Area
0.433
Admet Ext Hepatotoxic Applicability#Md
10.8506
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00986
Quantitative Estimate Of Drug Likeness（Qed）
0.230