Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32128
- Core Entity Id
- 38899
- Source Entity Count
- 1
- Preferred Name
- Rumexoside
- Name En
- Pubchem Id
- 20979907
- Smiles Canonical
- CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
- Molecular Formula
- C20H22O10
- Molecular Weight
- 422.3860
- Inchikey
- GPYNRGVKMWCYIE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)
- Isomeric Smiles
- CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0667
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3580
- Polar Surface Area
- 173.9800
- Molecular Volume
- 316.5800
- Alogp
- 0.1800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rumexoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rumexoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rumexoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rumexoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刘惜惜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XI XI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Patience Dock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176051
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176051
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刘惜惜NIU XI XIPatience Dock6-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acidCHEBI:176051
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042635
Tcmid
19051
Pub Chem
20979907
Tcmbank
TCMBANKIN041750
Etcm Ingredient
rumexoside
Itcmdb Generated
ITX-INGREDIENT-2E4C8529C8D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05656
Jx
2.0768
Jy
2.19922
Bic
0.76484
Cic
0.85032
Phi
6.31557
Sic
0.8267
Log D
-1.287
Sc 0
30
Sc 1
32
Sc 2
48
Alog P
0.18
Chi 0
22.3255
Chi 1
14.0607
Chi 2
13.4436
In Ch I
InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)
Mol Wt
422.3860000000001
Pmi X
383.857
Energy
39.57
Sc 3 C
14
Sc 3 P
66
Zagreb
160
37 Flag
37
Chi 3 C
2.72772
Chi 3 P
11.4393
Chi V 0
16.1422
Chi V 1
9.08114
Chi V 2
7.16603
C Count
20
Kappa 1
24.6387
Kappa 2
9.86805
Kappa 3
4.8595
Mol Log P
-0.06668000000000013
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
100.53
Chi 3 Ch
0
Dipole X
4.50461
Dipole Y
-2.68778
Dipole Z
-0.10805
Iac Mean
1.51264
In Ch Ikey
GPYNRGVKMWCYIE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
刘惜惜
Chi V 3 C
1.10851
Chi V 3 P
5.06321
Es Sum D O
23.504
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
4
Hbd Count
5
Iac Total
78.6575
Jurs Rasa
0.49638
Jurs Rncg
0.10791
Jurs Rncs
2.89058
Jurs Rpcg
0.1917
Jurs Rpcs
1.9447
Jurs Rpsa
0.50361
Jurs Sasa
567.344
Jurs Tasa
281.62
Jurs Tpsa
285.724
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
113.893
Shadow Xz
48.7444
Shadow Yz
39.7674
Shadow Nu
3.28277
Tcm Name2
NIU XI XI
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/19066.mol2
Reference
5138
Chi V 3 Ch
0
Dipole Mag
5.24665
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
59.507
Es Sum Ss O
10.885
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.4062
Kappa 2 Am
8.45601
Kappa 3 Am
4.02753
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.872
Es Sum Aa Nh
0
Es Sum Aaa C
0.266
Es Sum Aas C
-0.419
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.712
Es Sum S Ch3
2.846
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.987
Jurs Dpsa 3
115.56
Jurs Fnsa 1
0.78288
Jurs Fnsa 2
-2.85514
Jurs Fnsa 3
-0.17842
Jurs Fpsa 1
0.21711
Jurs Fpsa 2
0.32859
Jurs Fpsa 3
0.02527
Jurs Pnsa 1
444.165
Jurs Pnsa 2
-1619.84
Jurs Pnsa 3
-101.22
Jurs Ppsa 1
123.178
Jurs Ppsa 3
14.3396
Jurs Wnsa 1
251.994
Jurs Wnsa 2
-919.006
Jurs Wnsa 3
-57.4265
Jurs Wpsa 1
69.8845
Jurs Wpsa 3
8.1355
Num Pi Bonds
0
Tcm Name En
Patience Dock
Admet Psa 2 D
177.354
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.681
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.906
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.18
Admet Ext Ppb
-14.6199
Drug Likeness
0.358
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.25818
Shadow Xyfrac
0.61975
Shadow Xzfrac
0.69047
Shadow Yzfrac
0.71038
Strain Energy
37.12
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
422.121
Molecular Sasa
586.176
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2233
Shadow Ylength
12.0717
Shadow Zlength
4.63732
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
Molecular Savol
517.179
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.60117
Admet Solubility
-2.556
Canonical Smiles
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
Herb Alias Names
CHEBI:1760516-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
Minimized Energy
2.45
Molecular Weight
422.120
Molecular Volume
316.58
Molecular Weight
422.383
Num Macro Chains
0
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.509
Admet Ext Hepatotoxic
-0.757262
Admet Unknown Alog P98
0
Molecular Surface Area
404.36
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
10
Molecular Polar Surface Area
173.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.503
Admet Ext Ppb Applicability#Md
16.4606
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.8427
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.43
Admet Ext Hepatotoxic Applicability#Md
13.9847
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.358