ITCMDBv1
IngredientID 22987

Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide

C22H20O12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22987
Core Entity Id
28738
Source Entity Count
1
Preferred Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide
Name En
Pubchem Id
5318666
Smiles Canonical
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1
Molecular Formula
C22H20O12
Molecular Weight
476.3900
Inchikey
ZMYPSKWZWWORAM-MOOQUACASA-N
Inchi
InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16+,17+,20-,22+/m0/s1
Isomeric Smiles
COC1=CC=C(C=C1)C2=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
Cas Id
Ob Score
Mol Logp
0.1508
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.2920
Polar Surface Area
192.4300
Molecular Volume
348.4800
Alogp
0.5910

Names

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

Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide
Role
preferred
Source
itcmdb_public
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
isoscutellarein 4'-methyl ether 8-o-β-d-glucu-ronide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

火索麻HUO SUO MATortedfruit Screwtreeisoscutellarein 4'-methyl ether 8-o-β-d-glucu-ronide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031231
Npass
NPC162297
Tcmid
1170431381
Pub Chem
5318666
Tcmbank
TCMBANKIN047568
Etcm Ingredient
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide
Itcmdb Generated
ITX-INGREDIENT-3EF62BBDCD11

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.25614
Jx
1.6292
Jy
1.74528
Bic
0.77054
Cic
0.83131
Phi
6.70627
Sic
0.83659
Log D
-0.889
Sc 0
34
Sc 1
37
Sc 2
55
Alog P
0.591
Chi 0
24.7313
Chi 1
16.1163
Chi 2
15.2099
In Ch I
InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16+,17+,20-,22+/m0/s1
Mol Wt
476.3900000000001
Pmi X
472.801
Energy
79.82
Sc 3 C
15
Sc 3 P
76
Smiles
c1([H])c(OC([H])([H])[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])(O[H])[C@@]([H])(O[H])[C@@](O[H])([H])[C@]([H])(C(O[H])=O)O4)c3O2)c1[H]
Zagreb
184
Chi 3 C
2.84127
Chi 3 P
13.3016
Chi V 0
17.4836
Chi V 1
9.88359
Chi V 2
7.50441
Kappa 1
27.046
Kappa 2
11.1709
Kappa 3
5.49584
Mol Log P
0.1507999999999995
Sc 3 Ch
0
Alog P Mr
110.89
Chi 3 Ch
0
Dipole X
1.4629
Dipole Y
4.35972
Dipole Z
2.06984
Iac Mean
1.5407
In Ch Ikey
ZMYPSKWZWWORAM-MOOQUACASA-N
Is Chiral
0
Tcm Name
火索麻
Chi V 3 C
0.99738
Chi V 3 P
5.33764
Es Sum D O
24.106
Es Sum T N
0
E Adj Equ
552.273
E Adj Mag
745.95
Hba Count
6
Hbd Count
5
Iac Total
83.1983
Jurs Rasa
0.48407
Jurs Rncg
0.09185
Jurs Rncs
3.95642
Jurs Rpcg
0.14509
Jurs Rpcs
1.15647
Jurs Rpsa
0.51592
Jurs Sasa
642.638
Jurs Tasa
311.086
Jurs Tpsa
331.552
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
124.294
Shadow Xz
57.4126
Shadow Yz
41.4927
Shadow Nu
3.71129
Tcm Name2
HUO SUO MA
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/4535.mol2
Reference
756
Chi V 3 Ch
0
Dipole Mag
5.04296
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
59.899
Es Sum Ss O
21.322
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.2511
Kappa 2 Am
9.40218
Kappa 3 Am
4.4599
Num Hdonors
6
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
2
Es Count T N
0
Es Sum Aa Ch
7.199
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.75
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.108
Es Sum Dss C
-2.308
Es Sum S Ch3
1.479
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-208.373
Jurs Dpsa 3
133.187
Jurs Fnsa 1
0.66212
Jurs Fnsa 2
-2.79227
Jurs Fnsa 3
-0.17926
Jurs Fpsa 1
0.33787
Jurs Fpsa 2
0.67642
Jurs Fpsa 3
0.02799
Jurs Pnsa 1
425.505
Jurs Pnsa 2
-1794.41
Jurs Pnsa 3
-115.196
Jurs Ppsa 1
217.132
Jurs Ppsa 3
17.9911
Jurs Wnsa 1
273.446
Jurs Wnsa 2
-1153.16
Jurs Wnsa 3
-74.0292
Jurs Wpsa 1
139.537
Jurs Wpsa 3
11.5617
Num Pi Bonds
0
Tcm Name En
Tortedfruit Screwtree
Admet Psa 2 D
195.214
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.724
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
6
Admet Alog P98
0.591
Admet Ext Ppb
-6.70706
Drug Likeness
0.292
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
1
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
20
Num Ring Bonds
23
Organic Count
34
Rad Of Gyration
4.04332
Shadow Xyfrac
0.57653
Shadow Xzfrac
0.71408
Shadow Yzfrac
0.71428
Strain Energy
54.09
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
476.095
Molecular Sasa
634.44
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.274
Shadow Ylength
12.4805
Shadow Zlength
4.65444
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=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
Molecular Savol
564.075
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.2677
Admet Solubility
-3.891
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Minimized Energy
25.73
Molecular Weight
476.100
Molecular Volume
348.48
Molecular Weight
476.387
Num Macro Chains
0
Molecular Formula
C22H20O12
Molecular Formula
C22H20O12
Molecular Formula
C22H20O12
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
307.462
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.949
Admet Ext Hepatotoxic
1.05711
Admet Unknown Alog P98
0
Molecular Surface Area
431.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
192.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.484
Admet Ext Ppb Applicability#Md
22.2028
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5377
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.446
Admet Ext Hepatotoxic Applicability#Md
13.3374
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.292