ITCMDBv1
IngredientID 22993

Isoscutellarein 8-o-beta-d-glucuronide

C21H18O12

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22993
Core Entity Id
28745
Source Entity Count
1
Preferred Name
Isoscutellarein 8-o-beta-d-glucuronide
Name En
Pubchem Id
14332450
Smiles Canonical
O=C(O)[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]1OS(=O)(=O)O
Molecular Formula
C21H18O12
Molecular Weight
462.3630
Inchikey
FBDUYUDFMFZSDJ-ZUGPOPFOSA-N
Inchi
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.1522
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2700
Polar Surface Area
306.9400
Molecular Volume
407.1400
Alogp
-0.0540

Names

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

Name
Isoscutellarein 8-O-Beta-D-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoscutellarein 8-O-Beta-D-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoscutellarein 8-O-beta-D-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscutellarein 8-O-beta-D-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscutellarein 8-o-beta-d-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoscutellarein 8-o-beta-d-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
火索麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO SUO MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tortedfruit Screwtree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
56317-09-0
Role
alias
Source
HERB_v2
Preferred
No
Name
56317-09-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyapigenin 8-o-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyapigenin 8-o-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscutellarein 8-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscutellarein 8-O-|A-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscutellarein 8-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscutellarein 8-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscutellarein 8-o-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscutellarein 8-o-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YLG58ML3CY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YLG58ML3CY
Role
alias
Source
HERB_v2
Preferred
No
Name
YLG58ML3CY
Role
alias
Source
HERB_v2
Preferred
No
Name
YLG58ML3CY
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

火索麻HUO SUO MATortedfruit Screwtree(2S,3S,4S,5R,6S)-6-(5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid56317-09-08-Hydroxyapigenin 8-o-glucuronideA-D-glucuronideIsoscutellarein 8-O-Isoscutellarein 8-O-|A-D-glucuronideIsoscutellarein 8-glucuronideIsoscutellarein 8-o-glucuronideUNII-YLG58ML3CYYLG58ML3CYbeta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031237
Npass
NPC210094
Tcmid
31380
Sym Map
SMIT19290
Pub Chem
14332450
Tcmbank
TCMBANKIN043850
Etcm Ingredient
Isoscutellarein 8-O-beta-D-glucuronide
Itcmdb Generated
ITX-INGREDIENT-1C02F2824155

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.43072
Jx
1.65725
Jy
1.8219
Bic
0.75961
Cic
0.92682
Phi
8.52393
Sic
0.827
Log D
-6.449
Sc 0
41
Sc 1
44
Sc 2
68
Type
Other ingredients
Alog P
-0.054
Chi 0
30.4384
Chi 1
18.9472
Chi 2
20.1798
In Ch I
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Mol Wt
462.3630000000001
Pmi X
756.927
Energy
73.95
Sc 3 C
23
Sc 3 P
84
Smiles
c1([H])c(O[H])c([H])c([H])c(C2=C([H])C(=O)c(c(O[H])c([H])c(O[H])c3O[C@@]4([H])[C@@]([H])(OS(=O)(O)=O)[C@]([H])(O[H])[C@@](OS(O)(=O)=O)([H])[C@]([H])(C(O[H])=O)O4)c3O2)c1[H]
Zagreb
224
Chi 3 C
5.9344
Chi 3 P
14.018
Chi V 0
21.4216
Chi V 1
13.5453
Chi V 2
10.4146
Kappa 1
33.8843
Kappa 2
13.1574
Kappa 3
8.18594
Mol Log P
-0.1521999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
126.069
Chi 3 Ch
0
Dipole X
-21.1949
Dipole Y
-8.74053
Dipole Z
-0.94697
Iac Mean
1.74101
In Ch Ikey
FBDUYUDFMFZSDJ-ZUGPOPFOSA-N
Is Chiral
0
Suppress
0
Tcm Name
火索麻
Chi V 3 C
1.70327
Chi V 3 P
6.46218
Es Sum D O
69.995
Es Sum T N
0
E Adj Equ
710.218
E Adj Mag
963.895
Hba Count
7
Hbd Count
4
Iac Total
102.72
Jurs Rasa
0.34202
Jurs Rncg
0.07164
Jurs Rncs
1.71945
Jurs Rpcg
0.32786
Jurs Rpcs
0.42189
Jurs Rpsa
0.65797
Jurs Sasa
734.42
Jurs Tasa
251.187
Jurs Tpsa
483.233
Num Atoms
41
Num Bonds
44
Num Rings
4
Shadow Xy
139.717
Shadow Xz
66.7442
Shadow Yz
51.8249
Shadow Nu
2.86634
Tcm Name2
HUO SUO MA
V Adj Equ
498.074
V Adj Mag
568.43
Mol2 Path
/TCM_database/2003_3d_all/4534.mol2
Reference
756
Chi V 3 Ch
0
Dipole Mag
22.9459
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
68.556
Es Sum Ss O
24.398
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
30.8884
Kappa 2 Am
11.3143
Kappa 3 Am
6.8836
Num Hdonors
7
Num Chains
15
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
6
Es Count T N
0
Es Sum Aa Ch
5.716
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.002
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.928
Es Sum Dss C
-3.146
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
-432.323
Jurs Dpsa 3
225.207
Jurs Fnsa 1
0.79432
Jurs Fnsa 2
-6.0494
Jurs Fnsa 3
-0.28354
Jurs Fpsa 1
0.20567
Jurs Fpsa 2
1.12246
Jurs Fpsa 3
0.02311
Jurs Pnsa 1
583.371
Jurs Pnsa 2
-4442.8
Jurs Pnsa 3
-208.233
Jurs Ppsa 1
151.049
Jurs Ppsa 3
16.9742
Jurs Wnsa 1
428.44
Jurs Wnsa 2
-3262.88
Jurs Wnsa 3
-152.931
Jurs Wpsa 1
110.933
Jurs Wpsa 3
12.4662
Num Pi Bonds
0
Tcm Name En
Tortedfruit Screwtree
Admet Psa 2 D
294.163
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-12.762
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
18
Num H Donors
7
Admet Alog P98
-0.054
Admet Ext Ppb
-10.3559
Drug Likeness
0.27
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
1
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
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
41
Rad Of Gyration
4.59349
Shadow Xyfrac
0.62624
Shadow Xzfrac
0.62756
Shadow Yzfrac
0.66582
Strain Energy
50.8
Es Count Ss Ch2
0
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
621.993
Molecular Sasa
741.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4599
Shadow Ylength
12.7781
Shadow Zlength
6.09133
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
Molecular Savol
666
Num Atom Classes
37
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.85391
Admet Solubility
-6.817
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Herb Alias Names
Isoscutellarein 8-o-glucuronide56317-09-0YLG58ML3CY8-Hydroxyapigenin 8-o-glucuronideIsoscutellarein 8-glucuronideUNII-YLG58ML3CYIsoscutellarein 8-O-|A-D-glucuronide(2S,3S,4S,5R,6S)-6-(5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl
Minimized Energy
23.15
Molecular Weight
462.080
Molecular Volume
407.14
Molecular Weight
622.487
Num Macro Chains
0
Molecular Formula
C21H18O12
Molecular Formula
C21H18O18S2
Molecular Formula
C21H18O12
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
41
Num Explicit Bonds
44
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
481.595
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-3.615
Admet Ext Hepatotoxic
-1.41668
Admet Unknown Alog P98
0
Molecular Surface Area
511.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
18
Molecular Polar Surface Area
306.94
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.649
Admet Ext Ppb Applicability#Md
23.3916
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.417
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.599
Admet Ext Hepatotoxic Applicability#Md
12.1982
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.270