ITCMDBv1
IngredientID 33731

Spiraein

C21H20O12

Back to Browse

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: 7Ingredient: 1Reference: 1Target: 7Links: 15
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33731
Core Entity Id
40689
Source Entity Count
1
Preferred Name
Spiraein
Name En
Pubchem Id
5320844
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C21H20O12
Molecular Weight
464.3790
Inchikey
OIUBYZLTFSLSBY-HMGRVEAOSA-N
Inchi
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
20229-56-5
Ob Score
3.5238
Mol Logp
-0.5389
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2450
Polar Surface Area
206.5900
Molecular Volume
333.7300
Alogp
-0.3000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Spiraein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-4'-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiraein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiraein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spiraein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiraeoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiraeoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiraeoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiraeoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin-4'-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木芙蓉花;胡葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡葱; 木芙蓉花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CONG; MU FU RONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU FU RONG HUA;HU CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cottonrose Hibiscus Flower;Shallot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shallot; Cottonrose Hibiscus FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
20229-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20229-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20229-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 243-614-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 243-614-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 243-614-6
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163625-01
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 4'-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 4'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 4'-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 4'-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-4'-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-4'-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Spiraein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiraein
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiraein (Acacia)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiraein (Acacia)
Role
alias
Source
TCMBank
Preferred
No
Name
Spiraein (Acacia)
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiraeosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiraeosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiraeosid
Role
alias
Source
TCMBank
Preferred
No
Name
Spiraeoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiraeoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiraeoside
Role
alias
Source
TCMBank
Preferred
No
Name
Spireoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Spireoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Quercetin-4'-glucosideSpiraeoside木芙蓉花;胡葱胡葱; 木芙蓉花HU CONG; MU FU RONG HUAMU FU RONG HUA;HU CONGCottonrose Hibiscus Flower;ShallotShallot; Cottonrose Hibiscus FIower2-(4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one20229-56-53,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]chromen-4-one3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]chromone3,5,7-trihydroxy-2-[3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenone4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-EINECS 243-614-6NCGC00163625-01Quercetin 4'-O-glucosideQuercetin 4'-glucosideSpiraein (Acacia)SpiraeosidSpireoside

Cross References

Trusted external identifiers retained for this final record.

Cas
20229-56-5
Herb
HBIN041680HBIN044537HBIN044538
Npass
NPC190141NPC21100
Tcmid
1835325265
Tcmsp
MOL005071
Sym Map
SMIT06885
Pub Chem
5320844
Tcmbank
TCMBANKIN053199TCMBANKIN057293TCMBANKIN058128
Etcm Ingredient
Quercetin-4'-glucosideSpiraeoside
Itcmdb Generated
ITX-INGREDIENT-45D7BD84BB69ITX-INGREDIENT-6116EAAEB616ITX-INGREDIENT-8472A34C6A58ITX-INGREDIENT-DDF3EF167B27

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.12728
Jx
1.52776
Jy
1.63056
Bic
0.75599
Cic
0.91711
Phi
6.4133
Sic
0.81819
Log D
-1.634
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
-0.3
Chi 0
24.0242
Chi 1
15.6163
Chi 2
14.7967
In Ch I
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Mol Wt
464.3790000000001
Pmi X
272.603289.683
Cas Id
20229-56-5
Energy
37.0838.92
Sc 3 C
15
Sc 3 P
75
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c(O[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)c([H])c2[H])=C(O[H])C4=O)c4c(O[H])c1[H]c1(O[H])c([H])c(OC(c2c([H])c(O[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)c([H])c2[H])=C(O[H])C4=O)c4c(O[H])c1[H]
Zagreb
180
Chi 3 C
2.80285
Chi 3 P
13.2416
Chi V 0
16.6913
Chi V 1
9.64317
Chi V 2
7.44458
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
Mol Log P
-0.5389000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.859
Chi 3 Ch
0
Dipole X
1.525391.82459
Dipole Y
7.703527.87763
Dipole Z
-1.682650.56783
Iac Mean
1.54496
In Ch Ikey
OIUBYZLTFSLSBY-HMGRVEAOSA-N
Is Chiral
0
Ob Score
3.523773623.5237743.524
Suppress
0
Tcm Name
木芙蓉花;胡葱胡葱; 木芙蓉花
Chi V 3 C
1.03526
Chi V 3 P
5.24805
Es Sum D O
12.473
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.376950.37714
Jurs Rncg
0.0909
Jurs Rncs
3.681773.91554
Jurs Rpcg
0.12374
Jurs Rpcs
0.866750.89664
Jurs Rpsa
0.622850.62304
Jurs Sasa
636.879642.964
Jurs Tasa
240.077242.492
Jurs Tpsa
396.802400.472
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
118.098121.758
Shadow Xz
60.34962.7624
Shadow Yz
33.563335.8214
Shadow Nu
3.680514.08935
Tcm Name2
HU CONG; MU FU RONG HUAMU FU RONG HUA;HU CONG
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/7208.mol2/TCM_database/2003_3d_all/7872.mol2
Reference
66, 1631, 1652, 1653, 1699, 1737
Chi V 3 Ch
0
Dipole Mag
7.936998.19848
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
79.173
Es Sum Ss O
16.051
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.98136
Kappa 3 Am
4.2142
Num Hdonors
8
Num Chains
11
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
5.512
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.288
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.192
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
-348.98-356.031
Jurs Dpsa 3
158.747160.072
Jurs Fnsa 1
0.773970.77686
Jurs Fnsa 2
-3.35071-3.36322
Jurs Fnsa 3
-0.22454-0.22484
Jurs Fpsa 1
0.223130.22602
Jurs Fpsa 2
0.402460.40768
Jurs Fpsa 3
0.024120.02471
Jurs Pnsa 1
492.929499.498
Jurs Pnsa 2
-2133.99-2162.43
Jurs Pnsa 3
-143.005-144.559
Jurs Ppsa 1
143.467143.95
Jurs Ppsa 3
15.513415.7421
Jurs Wnsa 1
313.936321.159
Jurs Wnsa 2
-1359.1-1390.37
Jurs Wnsa 3
-91.0766-92.9463
Jurs Wpsa 1
91.678592.2439
Jurs Wpsa 3
10.02589.97455
Num Pi Bonds
0
Tcm Name En
Cottonrose Hibiscus Flower;ShallotShallot; Cottonrose Hibiscus FIower
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.666
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.733
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
-0.299
Admet Ext Ppb
-19.5865
Drug Likeness
0.245
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
12
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
5.001875.01119
Shadow Xyfrac
0.616830.63937
Shadow Xzfrac
0.674520.71949
Shadow Yzfrac
0.68860.72073
Strain Energy
39.29
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
464.095
Molecular Sasa
614.679
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.505718.5203
Shadow Ylength
10.282410.346
Shadow Zlength
4.52895.02802
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
545.155
Molecule Weight
464.41
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.51892
Admet Solubility
-3.637
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Spiraeoside20229-56-5SpiraeosidSpireosideQuercetin 4'-O-glucosideSpiraein (Acacia)Quercetin 4'-glucosideQuercetin-4'-glucosideEINECS 243-614-6
Minimized Energy
-0.37-2.21
Molecular Weight
464.100
Molecular Volume
333.73340.59
Molecular Weight
464.376464.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.546
Admet Ext Hepatotoxic
-4.59387
Admet Unknown Alog P98
0
Molecular Surface Area
413.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.562
Admet Ext Ppb Applicability#Md
13.0369
Fda Maximum Daily Dose (Fdamdd)
0.0070.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.789
Admet Ext Ppb Applicability#Mdpvalue
0.004941
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
10.9482
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007299
Quantitative Estimate Of Drug Likeness（Qed）
0.245