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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18311
- Core Entity Id
- 23530
- Source Entity Count
- 1
- Preferred Name
- Epivogeloside
- Name En
- Pubchem Id
- 14192590
- Smiles Canonical
- COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
- Molecular Formula
- C17H24O10
- Molecular Weight
- 388.3690
- Inchikey
- RAYZRCGMIDUTKS-RJFLBQOQSA-N
- Inchi
- InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1
- Isomeric Smiles
- CO[C@@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
- Cas Id
- Ob Score
- Mol Logp
- -1.6191
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3200
- Polar Surface Area
- 144.1400
- Molecular Volume
- 295.3200
- Alogp
- -1.5980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epivogeloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epivogeloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epi-vogeloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epivogeloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
118627-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
118627-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi-Vogeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Vogeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948779
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024309
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024309
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-73157
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-73157
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10197
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10197
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3839
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3839
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovogeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovogeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Nervoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nervoside
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Vogeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-Vogeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Vogeloside; 3-epimer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vogeloside; 3-epimer
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
epi-vogeloside金银花Lonicera japonicaLonicera confuse(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one118627-52-47-epi-VogelosideAKOS032948779CS-0024309DA-73157FS-10197HY-N3839IsovogelosideNervoside2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalVogeloside; 3-epimer
Cross References
Trusted external identifiers retained for this final record.
Cas
118627-52-4
Herb
HBIN025431HBIN048156
Npass
NPC75355
Tcmid
7039
Tcm Id
133
Pub Chem
14192590
Tcmbank
TCMBANKIN017728TCMBANKIN049888TCMBANKIN013043
Etcm Ingredient
epi-vogeloside
Itcmdb Generated
ITX-INGREDIENT-46A0DF78E6F5ITX-INGREDIENT-4870090BEDC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78212
Jx
1.65938
Jy
1.80203
Bic
0.75642
Cic
0.97276
Phi
6.40946
Sic
0.79541
Log D
-1.598
Sc 0
27
Sc 1
29
Sc 2
42
Alog P
-1.598
Chi 0
19.7148
Chi 1
12.9046
Chi 2
11.4374
In Ch I
InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1
Mol Wt
388.3690000000001
Pmi X
175.93
Energy
33.86
Sc 3 C
11
Sc 3 P
59
Smiles
COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C[C@@]1([H])(OC([H])([H])[H])OC(=O)C(=C([H])O[C@@]([H])(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]3([H])C([H])=C([H])[H])[C@@]3([H])C1([H])[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.92542
Chi 3 P
10.5477
Chi V 0
14.7105
Chi V 1
8.58661
Chi V 2
6.63684
C Count
17
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.30221
Mol Log P
-1.619099999999999
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
87.07
Chi 3 Ch
0
Dipole X
7.83525
Dipole Y
-5.66944
Dipole Z
-0.73004
Iac Mean
1.50094
In Ch Ikey
RAYZRCGMIDUTKS-RJFLBQOQSA-N
Is Chiral
0
Tcm Name
金银花
Chi V 3 C
0.88753
Chi V 3 P
5.07981
Es Sum D O
12.09
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
4
Iac Total
76.5484
Jurs Rasa
0.53884
Jurs Rncg
0.10869
Jurs Rncs
5.42717
Jurs Rpcg
0.18842
Jurs Rpcs
1.54735
Jurs Rpsa
0.46115
Jurs Sasa
552.664
Jurs Tasa
297.802
Jurs Tpsa
254.862
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
98.2629
Shadow Xz
57.393
Shadow Yz
33.6245
Shadow Nu
3.21375
Tcm Name2
Lonicera japonica
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/epi-vogeloside.mol2/TCM_database/2007_3d_all/07040.mol2
Reference
4527, 4723
Chi V 3 Ch
0
Dipole Mag
9.69879
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
39.139
Es Sum Ss O
26.723
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5224
Kappa 2 Am
8.43253
Kappa 3 Am
3.85531
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.758
Es Sum Dds N
0
Es Sum Ds Ch
2.782
Es Sum Dss C
-0.238
Es Sum S Ch3
1.427
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-88.9338
Jurs Dpsa 3
112.958
Jurs Fnsa 1
0.58045
Jurs Fnsa 2
-2.10164
Jurs Fnsa 3
-0.17079
Jurs Fpsa 1
0.41954
Jurs Fpsa 2
0.65296
Jurs Fpsa 3
0.0336
Jurs Pnsa 1
320.799
Jurs Pnsa 2
-1161.5
Jurs Pnsa 3
-94.3876
Jurs Ppsa 1
231.865
Jurs Ppsa 3
18.57
Jurs Wnsa 1
177.294
Jurs Wnsa 2
-641.919
Jurs Wnsa 3
-52.1647
Jurs Wpsa 1
128.144
Jurs Wpsa 3
10.263
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
145.213
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
-0.211
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.641
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
-1.598
Admet Ext Ppb
-18.0309
Drug Likeness
0.32
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.67552
Shadow Xyfrac
0.62667
Shadow Xzfrac
0.69512
Shadow Yzfrac
0.68916
Strain Energy
18.15
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
388.137
Molecular Sasa
552.466
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2894
Shadow Ylength
9.62583
Shadow Zlength
5.06865
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CO[C@@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
Molecular Savol
481.175
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.990346
Admet Solubility
-0.674
Canonical Smiles
COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
Herb Alias Names
118627-52-4epi-Vogeloside(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one7-epi-VogelosideIsovogelosideNervosideHY-N3839AKOS032948779DA-73157FS-10197CS-0024309
Minimized Energy
15.71
Molecular Weight
388.140
Molecular Volume
295.32
Molecular Weight
388.366388.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
215.65
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.319
Admet Ext Hepatotoxic
-9.05623
Admet Unknown Alog P98
0
Molecular Surface Area
368.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
144.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.39
Admet Ext Ppb Applicability#Md
12.8244
Fda Maximum Daily Dose (Fdamdd)
0.532
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2173
Admet Ext Ppb Applicability#Mdpvalue
0.010042
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
12.2465
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
5.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.320