ITCMDBv1
IngredientID 22989

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

C22H19O15S-

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: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22989
Core Entity Id
28741
Source Entity Count
1
Preferred Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2''-sulfate
Name En
Pubchem Id
5318671
Smiles Canonical
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)OS(=O)(=O)[O-]
Molecular Formula
C22H19O15S-
Molecular Weight
555.4460
Inchikey
XRHYTEAKTRSKAB-LQKXZRDHSA-M
Inchi
InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/p-1/t15-,16-,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)O)O)OS(=O)(=O)[O-]
Cas Id
Ob Score
Mol Logp
-0.3647
Num H Donors
5
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1840
Polar Surface Area
244.1800
Molecular Volume
383.4700
Alogp
0.3810

Names

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

Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 2''-sulfate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2''-sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2''-sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2''-sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoscutellarein 4'-methyl ether8-o-β-d-glucuronide 2''-sulfate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

isoscutellarein 4'-methyl ether8-o-β-d-glucuronide 2''-sulfate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031233
Npass
NPC254677
Tcmid
1170731384
Pub Chem
5318671
Tcmbank
TCMBANKIN049812
Etcm Ingredient
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 2''-sulfate
Itcmdb Generated
ITX-INGREDIENT-ECAD1B5AE822

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.59648
Jx
1.65234
Jy
1.79562
Bic
0.80633
Cic
0.65144
Phi
7.86432
Sic
0.87586
Log D
-3.344
Sc 0
38
Sc 1
41
Sc 2
62
Alog P
0.381
Chi 0
27.9384
Chi 1
17.8008
Chi 2
17.7794
In Ch I
InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/p-1/t15-,16-,19-,20+,22+/m0/s1
Mol Wt
555.4460000000001
Pmi X
778.268
Energy
72.84
Sc 3 C
19
Sc 3 P
81
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)OS(=O)(=O)[O-]
Zagreb
206
Chi 3 C
4.34556
Chi 3 P
13.8576
Chi V 0
19.9331
Chi V 1
11.9088
Chi V 2
9.0503
Kappa 1
30.9471
Kappa 2
12.4745
Kappa 3
6.91358
Mol Log P
-0.3647000000000003
Sc 3 Ch
0
Alog P Mr
120.864
Chi 3 Ch
0
Dipole X
-5.30748
Dipole Y
-11.4392
Dipole Z
0.09679
Iac Mean
1.66574
In Ch Ikey
XRHYTEAKTRSKAB-LQKXZRDHSA-M
Is Chiral
0
Chi V 3 C
1.34708
Chi V 3 P
6.01186
Es Sum D O
47.05
Es Sum T N
0
E Adj Equ
638.48
E Adj Mag
862.32
Hba Count
7
Hbd Count
4
Iac Total
96.6135
Jurs Rasa
0.43256
Jurs Rncg
0.0923
Jurs Rncs
3.44183
Jurs Rpcg
0.47679
Jurs Rpcs
0.49083
Jurs Rpsa
0.56743
Jurs Sasa
701.297
Jurs Tasa
303.357
Jurs Tpsa
397.94
Num Atoms
38
Num Bonds
41
Num Rings
4
Shadow Xy
133.029
Shadow Xz
58.742
Shadow Yz
49.9904
Shadow Nu
3.01193
V Adj Equ
454.217
V Adj Mag
521.319
Mol2 Path
/TCM_database/2003_3d_all/4538.mol2
Reference
756
Chi V 3 Ch
0
Dipole Mag
12.6109
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
59.555
Es Sum Ss O
25.602
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.0486
Kappa 2 Am
10.6545
Kappa 3 Am
5.73919
Num Hdonors
5
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
6.858
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.599
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.034
Es Sum Dss C
-2.661
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.669
Jurs Dpsa 3
178.446
Jurs Fnsa 1
0.69511
Jurs Fnsa 2
-4.10866
Jurs Fnsa 3
-0.2271
Jurs Fpsa 1
0.30488
Jurs Fpsa 2
1.14421
Jurs Fpsa 3
0.02735
Jurs Pnsa 1
487.483
Jurs Pnsa 2
-2881.39
Jurs Pnsa 3
-159.263
Jurs Ppsa 1
213.814
Jurs Ppsa 3
19.1825
Jurs Wnsa 1
341.871
Jurs Wnsa 2
-2020.71
Jurs Wnsa 3
-111.691
Jurs Wpsa 1
149.947
Jurs Wpsa 3
13.4527
Num Pi Bonds
0
Admet Psa 2 D
238.746
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
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
-11.212
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
15
Num H Donors
6
Admet Alog P98
0.382
Admet Ext Ppb
-7.70902
Drug Likeness
0.184
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
14
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
38
Rad Of Gyration
4.23873
Shadow Xyfrac
0.59434
Shadow Xzfrac
0.62967
Shadow Yzfrac
0.6727
Strain Energy
59
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
556.052
Molecular Sasa
701.259
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7625
Shadow Ylength
13.3526
Shadow Zlength
5.56535
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)OS(=O)(=O)[O-]
Molecular Savol
625.88
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
15
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.7201
Admet Solubility
-5.021
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)OS(=O)(=O)[O-]
Minimized Energy
13.84
Molecular Weight
555.050
Molecular Volume
383.47
Molecular Weight
556.45
Num Macro Chains
0
Molecular Formula
C22H19O15S-
Molecular Formula
C22H19O15S-
Molecular Formula
C22H19O15S-
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
38
Num Explicit Bonds
41
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
379.793
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-3.496
Admet Ext Hepatotoxic
-0.440091
Admet Unknown Alog P98
0
Molecular Surface Area
483.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
15
Molecular Polar Surface Area
244.18
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.541
Admet Ext Ppb Applicability#Md
23.0701
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9082
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.505
Admet Ext Hepatotoxic Applicability#Md
13.3852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.210