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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36616
- Core Entity Id
- 43894
- Source Entity Count
- 1
- Preferred Name
- Vogeloside
- Name En
- Pubchem Id
- 101939796
- 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-UHFFFAOYSA-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
- Isomeric Smiles
- COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
- Cas Id
- Ob Score
- 5.6170
- Mol Logp
- -1.6191
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3200
- Polar Surface Area
- 153.3700
- Molecular Volume
- 303.2100
- Alogp
- -1.7520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vogeloside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vogeloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vogeloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vogeloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vogeloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花锚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Spurgentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-Ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-methoxy-1H,3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-methoxy-1H,3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-3-methoxy-6-(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
5-ethenyl-3-methoxy-6-[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
60077-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
60077-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Vogeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi-Vogeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epivogeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epivogeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
G89094
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89094
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
Aliases
Additional names normalized into the restored final schema.
花锚HUA MAOCorniculate Spurgentian5-Ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-methoxy-1H,3H-pyrano[3,4-c]pyran-1-one5-ethenyl-3-methoxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-1-one5-ethenyl-3-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one60077-47-67-epi-VogelosideEpivogelosideG89094IsovogelosideNervoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048155
Npass
NPC214349
Tcmid
22590
Tcmsp
MOL003025
Sym Map
SMIT05169
Tcm Id
134
Pub Chem
1019397961419258814192589
Tcmbank
TCMBANKIN041454
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91379
Jx
1.55831
Jy
1.70944
Bic
0.77587
Cic
0.89355
Phi
6.9352
Sic
0.81412
Log D
-1.752
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
-1.752
Chi 0
20.4219
Chi 1
13.4046
Chi 2
11.779
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
Mol Wt
388.3690000000001
Pmi X
183.566
Energy
34.07
Sc 3 C
11
Sc 3 P
60
Zagreb
146
37 Flag
37
Chi 3 C
1.92542
Chi 3 P
10.8504
Chi V 0
15.1188
Chi V 1
8.75328
Chi V 2
6.6932
C Count
17
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.69444
Mol Log P
-1.619099999999999
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.689
Chi 3 Ch
0
Dipole X
6.61642
Dipole Y
-8.48022
Dipole Z
1.04192
Iac Mean
1.51621
In Ch Ikey
RAYZRCGMIDUTKS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
5.6175.6171109215.617111
Suppress
0
Tcm Name
花锚
Chi V 3 C
0.88753
Chi V 3 P
5.05679
Es Sum D O
12.065
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
7
Hbd Count
4
Iac Total
78.8431
Jurs Rasa
0.48683
Jurs Rncg
0.10652
Jurs Rncs
4.45121
Jurs Rpcg
0.1806
Jurs Rpcs
1.61396
Jurs Rpsa
0.51316
Jurs Sasa
577.005
Jurs Tasa
280.908
Jurs Tpsa
296.097
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
102.576
Shadow Xz
63.6653
Shadow Yz
35.9686
Shadow Nu
3.3827
Tcm Name2
HUA MAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/22606.mol2
Reference
660, 4723
Chi V 3 Ch
0
Dipole Mag
10.8063
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
38.774
Es Sum Ss O
31.118
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.4586
Kappa 2 Am
9.04929
Kappa 3 Am
4.215
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
3.736
Es Sum Dds N
0
Es Sum Ds Ch
2.74
Es Sum Dss C
-0.256
Es Sum S Ch3
1.421
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-102.647
Jurs Dpsa 3
121.673
Jurs Fnsa 1
0.58894
Jurs Fnsa 2
-2.17589
Jurs Fnsa 3
-0.17686
Jurs Fpsa 1
0.41105
Jurs Fpsa 2
0.66747
Jurs Fpsa 3
0.03401
Jurs Pnsa 1
339.826
Jurs Pnsa 2
-1255.5
Jurs Pnsa 3
-102.044
Jurs Ppsa 1
237.179
Jurs Ppsa 3
19.629
Jurs Wnsa 1
196.081
Jurs Wnsa 2
-724.428
Jurs Wnsa 3
-58.8798
Jurs Wpsa 1
136.853
Jurs Wpsa 3
11.326
Num Pi Bonds
0
Tcm Name En
Corniculate Spurgentian
Admet Psa 2 D
154.143
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.248
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.022
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
-0.61
Admet Ext Ppb
-16.703
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
28
Rad Of Gyration
4.1266
Shadow Xyfrac
0.62514
Shadow Xzfrac
0.68664
Shadow Yzfrac
0.74152
Strain Energy
19.21
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
404.132
Molecular Sasa
569.156
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.71
Shadow Ylength
9.26492
Shadow Zlength
5.23544
Admet Bbb Level
4
Isomeric Smiles
COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
Molecular Savol
496.081
Molecule Weight
388.41
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.71266
Admet Solubility
-1.743
Canonical Smiles
COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
Herb Alias Names
60077-47-65-ethenyl-3-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one5-ethenyl-3-methoxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-1-one7-epi-VogelosideEpivogelosideIsovogelosideNervoside5-Ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-methoxy-1H,3H-pyrano[3,4-c]pyran-1-oneG89094
Minimized Energy
14.86
Molecular Volume
303.21
Molecular Weight
388.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O10
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
221.681
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.284
Admet Ext Hepatotoxic
-7.30111
Admet Unknown Alog P98
0
Molecular Surface Area
377.83
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
153.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.389
Admet Ext Ppb Applicability#Md
12.7699
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6319
Admet Ext Ppb Applicability#Mdpvalue
0.011944
Molecular Fractional Polar Surface Area
0.405
Admet Ext Hepatotoxic Applicability#Md
12.2178
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.5e-05