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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28844
- Core Entity Id
- 35248
- Source Entity Count
- 1
- Preferred Name
- Paederoside
- Name En
- Pubchem Id
- 442432
- Smiles Canonical
- CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]1[C@@H]32
- Molecular Formula
- C12H12O6S
- Molecular Weight
- 284.2890
- Inchikey
- OJISWUQNQQWEND-FCVLBCLDSA-N
- Inchi
- InChI=1S/C12H12O6S/c1-19-12(15)17-3-5-2-7-9-6(10(13)18-7)4-16-11(14)8(5)9/h2,4,7-9,11,14H,3H2,1H3/t7-,8+,9-,11+/m0/s1
- Isomeric Smiles
- CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O
- Cas Id
- 20547-45-9
- Ob Score
- 19.4670
- Mol Logp
- -1.3595
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2900
- Polar Surface Area
- 186.5100
- Molecular Volume
- 321.3900
- Alogp
- -1.1620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paederoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paederoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paederoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paederoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paederoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paederoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paederoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paederoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paederoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paederoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
paederoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸡屎藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paederia scandens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20547-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20547-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
20547-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CTB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CTB
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_001258
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_001258
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_001258
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000548
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000548
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000548
Role
alias
Source
TCMBank
Preferred
No
Name
C09795
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7888
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7888
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517133
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517133
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000910
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000910
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000910
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
Role
alias
Source
itcmdb_public
Preferred
No
Name
carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
paederoside
Role
alias
Source
TCMBank
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Paederoside_Qt鸡屎藤Paederia scandens20547-45-9AC1L9CTBACon0_001258ACon1_000548C09795CHEBI:7888CHEMBL517133MEGxp0_000910[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformatecarbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester6.消食药(8-8)digestant medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20547-45-9
Herb
HBIN038583HBIN038584
Tcmid
16505
Tcmsp
MOL010603MOL010604
Sym Map
SMIT11624SMIT11625
Pub Chem
44243271766876
Tcmbank
TCMBANKIN013798TCMBANKIN041004
Etcm Ingredient
Paederoside
Itcmdb Generated
ITX-INGREDIENT-611F9E1CF220
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00623
Jx
1.44953
Jy
1.57212
Bic
0.76903
Cic
0.90065
Phi
6.32535
Sic
0.81645
Log D
-1.162
Sc 0
30
Sc 1
33
Sc 2
49
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-1.162
Chi 0
21.5766
Chi 1
14.3498
Chi 2
13.1928
In Ch I
InChI=1S/C12H12O6S/c1-19-12(15)17-3-5-2-7-9-6(10(13)18-7)4-16-11(14)8(5)9/h2,4,7-9,11,14H,3H2,1H3/t7-,8+,9-,11+/m0/s1InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
Mol Wt
284.289446.4300000000002
Pmi X
562.444
Cas Id
20547-45-9
Energy
82.63
Sc 3 C
13
Sc 3 P
70
Smiles
C([H])([H])([H])SC(OC([H])([H])C1=C([H])[C@@]2([H])[C@]([H])(C(C(O2)=O)=C([H])O[C@]3([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]13[H])=O
Zagreb
164
37 Flag
37
Chi 3 C
2.29336
Chi 3 P
12.0619
Chi V 0
16.6364
Chi V 1
10.5162
Chi V 2
8.05847
C Count
18
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
4.32
Mol Log P
-1.3594999999999990.8162999999999998
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
1
Version
v1v1,v2
Alog P Mr
98.633
Chi 3 Ch
0
Dipole X
-4.12883
Dipole Y
-10.8523
Dipole Z
-1.20321
Iac Mean
1.63851
In Ch Ikey
OJISWUQNQQWEND-FCVLBCLDSA-NRDTFAIPDFYFYCJ-QCBRBAQYSA-N
Is Chiral
0
Ob Score
19.46719.4674917819.46749257.18998757.1899872957.19
Suppress
0
Tcm Name
鸡屎藤
Chi V 3 C
1.08146
Chi V 3 P
6.09885
Es Sum D O
23.588
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
4
Iac Total
85.203
Jurs Rasa
0.47411
Jurs Rncg
0.10312
Jurs Rncs
4.55256
Jurs Rpcg
0.17141
Jurs Rpcs
1.57325
Jurs Rpsa
0.52588
Jurs Sasa
591.84
Jurs Tasa
280.598
Jurs Tpsa
311.243
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.272
Shadow Xz
50.7255
Shadow Yz
49.2983
Shadow Nu
2.76229
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/6.消食药(8-8)/鸡屎藤/structure/paederoside.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
11.6734
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
39.492
Es Sum Ss O
27.227
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8948
Kappa 2 Am
8.66693
Kappa 3 Am
3.8753
Num Hdonors
14
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.905
Es Sum Dss C
-0.067
Es Sum S Ch3
1.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.585
Jurs Dpsa 3
121.365
Jurs Fnsa 1
0.69311
Jurs Fnsa 2
-2.64497
Jurs Fnsa 3
-0.17038
Jurs Fpsa 1
0.30688
Jurs Fpsa 2
0.57512
Jurs Fpsa 3
0.03468
Jurs Pnsa 1
410.213
Jurs Pnsa 2
-1565.39
Jurs Pnsa 3
-100.838
Jurs Ppsa 1
181.628
Jurs Ppsa 3
20.5273
Jurs Wnsa 1
242.78
Jurs Wnsa 2
-926.464
Jurs Wnsa 3
-59.6797
Jurs Wpsa 1
107.495
Jurs Wpsa 3
12.1489
Num Pi Bonds
0
Tcm Name En
Paederia scandens
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
162.514
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
4
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.674
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.965
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
4
Admet Alog P98
-1.162
Admet Ext Ppb
-18.4007
Drug Likeness
0.290.593
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
127
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
19
Organic Count
30
Rad Of Gyration
3.35261
Shadow Xyfrac
0.56639
Shadow Xzfrac
0.70693
Shadow Yzfrac
0.69945
Strain Energy
23.06
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
446.088
Molecular Sasa
587.828
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0786
Shadow Ylength
13.8288
Shadow Zlength
5.0967
Level1 Name En
digestant medicinal
Admet Bbb Level
4
Isomeric Smiles
CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)OCSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
521.108
Molecule Weight
284.31446.47
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26468
Admet Solubility
-1.729
Canonical Smiles
CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OCSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
20547-45-9carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl esterCHEBI:7888CHEMBL517133MEGxp0_000910ACon0_001258ACon1_000548[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformateAC1L9CTB
Minimized Energy
59.57
Molecular Weight
446.090
Molecular Volume
321.39
Molecular Weight
446.426446.43
Molecule Formula
C16H22O11
Num Macro Chains
0
Molecular Formula
C18H22O11S
Molecular Formula
C18H22O11S
Molecular Formula
C12H12O6SC18H22O11S
Num Rotatable Bonds
25
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
271.046
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.23
Admet Ext Hepatotoxic
-9.97173
Admet Unknown Alog P98
0
Molecular Surface Area
397.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.461
Admet Ext Ppb Applicability#Md
14.9507
Fda Maximum Daily Dose (Fdamdd)
0.222
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.671
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.468
Admet Ext Hepatotoxic Applicability#Md
12.8205
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.290