ITCMDBv1
IngredientID 22988

Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2'',4''-disulfate

C22H18O18S2-2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22988
Core Entity Id
28739
Source Entity Count
1
Preferred Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2'',4''-disulfate
Name En
Pubchem Id
5318669
Smiles Canonical
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4OS(=O)(=O)O)c3o2)cc1
Molecular Formula
C22H18O18S2-2
Molecular Weight
634.5020
Inchikey
MANWEJPUTNQLGH-CPSAJTAXSA-L
Inchi
InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t15-,18-,19+,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)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
Cas Id
Ob Score
Mol Logp
-0.8802
Num H Donors
4
Num H Acceptors
17
Num Rotatable Bonds
9
Drug Likeness
0.1640
Polar Surface Area
295.9400
Molecular Volume
429.4300
Alogp
0.1720

Names

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

Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 2'',4''-disulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 2'',4''-disulfate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2'',4''-disulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2'',4''-disulfate
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-glucuronide 2'',4''-disulfate
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-glucuronide 2'',4''-disulfate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031232
Npass
NPC103124
Tcmid
1170631383
Pub Chem
5318669
Tcmbank
TCMBANKIN040964
Etcm Ingredient
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 2'',4''-disulfate
Itcmdb Generated
ITX-INGREDIENT-5A879F4A479D

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.56481
Jx
1.64825
Jy
1.81285
Bic
0.77924
Cic
0.82749
Phi
9.03394
Sic
0.84654
Log D
-5.798
Sc 0
42
Sc 1
45
Sc 2
69
Alog P
0.172
Chi 0
31.1455
Chi 1
19.4852
Chi 2
20.3489
In Ch I
InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t15-,18-,19+,20-,22+/m0/s1
Mol Wt
634.5020000000003
Pmi X
820.042
Energy
72.61
Sc 3 C
23
Sc 3 P
86
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])(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
228
Chi 3 C
5.84985
Chi 3 P
14.4262
Chi V 0
22.3826
Chi V 1
13.934
Chi V 2
10.5962
Kappa 1
34.8652
Kappa 2
13.7786
Kappa 3
8.43699
Mol Log P
-0.8802000000000003
Sc 3 Ch
0
Alog P Mr
130.838
Chi 3 Ch
0
Dipole X
-18.9986
Dipole Y
-10.6055
Dipole Z
-1.3373
Iac Mean
1.73476
In Ch Ikey
MANWEJPUTNQLGH-CPSAJTAXSA-L
Is Chiral
0
Tcm Name
火索麻
Chi V 3 C
1.69677
Chi V 3 P
6.68489
Es Sum D O
70.216
Es Sum T N
0
E Adj Equ
726.924
E Adj Mag
980.976
Hba Count
8
Hbd Count
3
Iac Total
107.555
Jurs Rasa
0.39435
Jurs Rncg
0.07175
Jurs Rncs
1.47616
Jurs Rpcg
0.32515
Jurs Rpcs
0.33472
Jurs Rpsa
0.60564
Jurs Sasa
752.094
Jurs Tasa
296.594
Jurs Tpsa
455.5
Num Atoms
42
Num Bonds
45
Num Rings
4
Shadow Xy
144.232
Shadow Xz
67.4643
Shadow Yz
54.2145
Shadow Nu
3.21285
Tcm Name2
HUO SUO MA
V Adj Equ
512.823
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/4537.mol2
Reference
756
Chi V 3 Ch
0
Dipole Mag
21.7994
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
59.244
Es Sum Ss O
29.639
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
31.8665
Kappa 2 Am
11.9067
Kappa 3 Am
7.12924
Num Hdonors
4
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
6.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.189
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.979
Es Sum Dss C
-3.037
Es Sum S Ch3
1.412
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.032
Jurs Dpsa 3
216.055
Jurs Fnsa 1
0.72206
Jurs Fnsa 2
-5.49032
Jurs Fnsa 3
-0.26092
Jurs Fpsa 1
0.27793
Jurs Fpsa 2
1.52947
Jurs Fpsa 3
0.02635
Jurs Pnsa 1
543.063
Jurs Pnsa 2
-4129.23
Jurs Pnsa 3
-196.234
Jurs Ppsa 1
209.031
Jurs Ppsa 3
19.8205
Jurs Wnsa 1
408.435
Jurs Wnsa 2
-3105.57
Jurs Wnsa 3
-147.587
Jurs Wpsa 1
157.211
Jurs Wpsa 3
14.9069
Num Pi Bonds
0
Tcm Name En
Tortedfruit Screwtree
Admet Psa 2 D
282.278
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-12.7
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
18
Num H Donors
6
Admet Alog P98
0.172
Admet Ext Ppb
-7.63475
Drug Likeness
0.164
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
17
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
42
Rad Of Gyration
4.61184
Shadow Xyfrac
0.58174
Shadow Xzfrac
0.67539
Shadow Yzfrac
0.70255
Strain Energy
56.51
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
636.009
Molecular Sasa
768.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9144
Shadow Ylength
13.8397
Shadow Zlength
5.57586
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)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
Molecular Savol
687.686
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.8481
Admet Solubility
-6.016
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)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
Minimized Energy
16.1
Molecular Weight
633.990
Molecular Volume
429.43
Molecular Weight
636.513
Num Macro Chains
0
Molecular Formula
C22H18O18S2-2
Molecular Formula
C22H20O18S2
Molecular Formula
C22H18O18S2-2
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
42
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
452.124
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-4.135
Admet Ext Hepatotoxic
0.115278
Admet Unknown Alog P98
0
Molecular Surface Area
535.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
295.94
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.588
Admet Ext Ppb Applicability#Md
23.6066
Fda Maximum Daily Dose (Fdamdd)
0.516
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.9859
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.552
Admet Ext Hepatotoxic Applicability#Md
13.9602
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.166