ITCMDBv1
IngredientID 8338

8-epiloganin

C17H26O10

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Herb: 4Ingredient: 1Target: 7Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8338
Core Entity Id
12438
Source Entity Count
1
Preferred Name
8-epiloganin
Name En
Pubchem Id
10548420
Smiles Canonical
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12
Molecular Formula
C17H26O10
Molecular Weight
390.3850
Inchikey
AMBQHHVBBHTQBF-OZIIXKNCSA-N
Inchi
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9+,10-,11-,12-,13+,14-,16+,17+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
11.6848
Mol Logp
-2.1508
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3360
Polar Surface Area
155.0000
Molecular Volume
261.0000
Alogp
-1.0000

Names

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

Name
7-Epi-Loganin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-Epiloganin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Epi-Loganin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-epi-loganin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-epi-loganin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-epi-loganin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-epi-loganin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Epiloganin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-epiloganin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-epiloganin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-epiloganin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-epiloganin
Role
preferred
Source
itcmdb_public
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
7-Epi-Loganin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Epi-Loganin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-loganin
Role
alias
Source
TCMBank
Preferred
No
Name
79172-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
79172-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epiloganin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Epiloganin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-epi-loganin
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50279567
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50279567
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1081586
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1081586
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8541
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8541
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093964
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093964
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
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

Aliases

Additional names normalized into the restored final schema.

7-Epi-Loganin金银花Lonicera japonicaLonicera confuse79172-04-68-epi-loganinBDBM50279567CHEMBL1081586FS-8541NS00093964methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylatemethyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013178HBIN013722
Npass
NPC177013NPC21344
Tcmid
28116302196952
Tcmsp
MOL003073MOL003099
Sym Map
SMIT05207SMIT05233
Pub Chem
1054842071676045
Tcmbank
TCMBANKIN017256TCMBANKIN047206TCMBANKIN048590TCMBANKIN055147
Etcm Ingredient
7-epi-loganin7-epiloganin8-epi-loganin8-epiloganin
Itcmdb Generated
ITX-INGREDIENT-022FF34A8193ITX-INGREDIENT-04FCC573E4FBITX-INGREDIENT-2A8174B1DFA4ITX-INGREDIENT-42C42C5B846EITX-INGREDIENT-7FA4511E6B93ITX-INGREDIENT-F9DD1BCE18B4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48212
Jx
1.69635
Jy
1.83256
Bic
0.70286
Cic
1.27276
Phi
6.30521
Sic
0.73232
Log D
-1.895
Sc 0
27
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
-1-1.895
Chi 0
19.8779
Chi 1
12.7941
Chi 2
11.6773
In Ch I
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9+,10-,11-,12-,13+,14-,16+,17+/m1/s1
Mol Wt
390.385
Pmi X
259.756262.689
Energy
48.3351.79
Sc 3 C
12
Sc 3 P
61
Smiles
C([H])([H])(O[H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(OC([H])=C2C(OC([H])([H])[H])=O)[C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O[C@]12([H])[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])OC([H])=C2C(OC([H])([H])[H])=O
Zagreb
144
37 Flag
37
Chi 3 C
2.12448
Chi 3 P
10.864110.8642
Chi V 0
15.0424
Chi V 1
8.87584
Chi V 2
7.24861
C Count
1718
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.02472
Mol Log P
-2.150799999999998
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.204
Chi 3 Ch
0
Dipole X
-2.66634-2.96121
Dipole Y
5.944126.2124
Dipole Z
-0.866580.52536
Iac Mean
1.48419
In Ch Ikey
AMBQHHVBBHTQBF-OZIIXKNCSA-N
Is Chiral
0
Ob Score
11.68476511.6847654711.6854.777694.7776903614.778
Suppress
0
Tcm Name
金银花
Chi V 3 C
1.11735
Chi V 3 P
5.75475
Es Sum D O
11.986
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
5
Hbd Count
5
Iac Total
78.6622
Jurs Rasa
0.501040.506
Jurs Rncg
0.10944
Jurs Rncs
5.464715.48816
Jurs Rpcg
0.20426
Jurs Rpcs
1.628041.67737
Jurs Rpsa
0.493990.49895
Jurs Sasa
564.476567.055
Jurs Tasa
282.827286.933
Jurs Tpsa
280.122281.649
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
100.727101.032
Shadow Xz
51.114451.5457
Shadow Yz
38.021238.0915
Shadow Nu
2.761932.97645
Tcm Name2
Lonicera hypoglaucaLonicera 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 hypoglauca/structure/7-epi-loganin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/7-epi-loganin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/8-epi-loganin.mol2/TCM_database/2007_3d_all/06953.mol2
Reference
4508, 4723
Chi V 3 Ch
0
Dipole Mag
6.572136.90207
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
49.445
Es Sum Ss O
21.354
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7758
Kappa 2 Am
8.19418
Kappa 3 Am
3.69082
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.214
Es Sum Dss C
-0.267
Es Sum S Ch3
3.047
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.003-157.263
Jurs Dpsa 3
120.378120.446
Jurs Fnsa 1
0.624320.63929
Jurs Fnsa 2
-2.24495-2.29878
Jurs Fnsa 3
-0.18168-0.18379
Jurs Fpsa 1
0.36070.37567
Jurs Fpsa 2
0.513160.53446
Jurs Fpsa 3
0.029580.03061
Jurs Pnsa 1
354.029360.869
Jurs Pnsa 2
-1273.01-1297.61
Jurs Pnsa 3
-103.02-103.745
Jurs Ppsa 1
203.607213.026
Jurs Ppsa 3
16.701717.3584
Jurs Wnsa 1
200.754203.702
Jurs Wnsa 2
-721.865-732.467
Jurs Wnsa 3
-58.418-58.5613
Jurs Wpsa 1
114.931120.797
Jurs Wpsa 3
9.427739.84314
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
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.256
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.861
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-1.895
Admet Ext Ppb
-16.0623
Drug Likeness
0.336
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
1
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
10
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.070273.08324
Shadow Xyfrac
0.632880.63763
Shadow Xzfrac
0.651650.7
Shadow Yzfrac
0.65980.71555
Strain Energy
17.5728.55
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
10
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
390.153
Molecular Sasa
548.431
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.742514.7807
Shadow Ylength
10.747610.7678
Shadow Zlength
4.953055.35157
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
474.832
Molecule Weight
390.43
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.660034
Admet Solubility
-0.53
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
8-Epiloganin79172-04-6CHEMBL1081586methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateBDBM50279567FS-8541NS00093964methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
Minimized Energy
23.2430.76
Molecular Weight
390.150
Molecular Volume
261302.52
Molecular Weight
390.382390.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Num Rotatable Bonds
4
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
56
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.946
Admet Ext Hepatotoxic
-9.11095
Admet Unknown Alog P98
0
Molecular Surface Area
371.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155155.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.446
Admet Ext Ppb Applicability#Md
11.7811
Fda Maximum Daily Dose (Fdamdd)
0.0220.0260.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4649
Admet Ext Ppb Applicability#Mdpvalue
0.149792
Molecular Fractional Polar Surface Area
0.417
Admet Ext Hepatotoxic Applicability#Md
10.958
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001053
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007078
Quantitative Estimate Of Drug Likeness（Qed）
0.336