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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 9Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8842
- Core Entity Id
- 12995
- Source Entity Count
- 1
- Preferred Name
- 8-epi-loganic acid
- Name En
- Pubchem Id
- 158144
- Smiles Canonical
- CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C10H14O5
- Molecular Weight
- 214.2170
- Inchikey
- AFGLVJBHCHBOML-LFSPFUMFSA-N
- Inchi
- InChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5-,7+,8-,10-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O
- Cas Id
- 82509-41-9
- Ob Score
- 4.4336
- Mol Logp
- -0.0634
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3160
- Polar Surface Area
- 166.1400
- Molecular Volume
- 281.6000
- Alogp
- -2.1200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Epilpganic Acid_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-Epi-Loganic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Epiloganic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Epiloganic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Epilpganic Acid_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Epilpganic acid_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-epi-loganic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-epi-loganic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-epilpganic acid_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-epilpganic acid_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Desertliving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4aS,6S,7S,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,6S,7S,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(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-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(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-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epiloganic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epiloganic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Epiloganic acid_qt
Role
alias
Source
TCMBank
Preferred
No
Name
82509-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
82509-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079678
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079678
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40231816
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40231816
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epilpganic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Epilpganic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-Epilpganic Acid_Qt8-Epiloganic acid肉苁蓉ROU CONG RONGDesertliving Cistanche(1R,4aS,6S,7S,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid(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-carboxylic acid(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-carboxylic acid8-Epiloganic acid_qt82509-41-9CHEMBL1079678Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))-Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-DTXSID402318168-Epilpganic Acid干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Cas
82509-41-9
Herb
HBIN013721HBIN013725HBIN013720
Npass
NPC3488
Tcmid
258206951
Tcmsp
MOL003202MOL003203
Sym Map
SMIT05319SMIT05320SMIT15264SMIT18976
Pub Chem
15814449775370
Tcmbank
TCMBANKIN002793TCMBANKIN042805TCMBANKIN055800TCMBANKIN060309
Etcm Ingredient
8-Epiloganic acid8-Epilpganic acid
Itcmdb Generated
ITX-INGREDIENT-66755BBC2E0FITX-INGREDIENT-8D1DE7D62C11ITX-INGREDIENT-B6C952D2A7EBITX-INGREDIENT-EA2DBA64A8F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45565
Jx
1.69445
Jy
1.82677
Bic
0.70424
Cic
1.24478
Phi
5.77511
Sic
0.73517
Log D
-3.503
Sc 0
26
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
-2.12
Chi 0
19.1708
Chi 1
12.2561
Chi 2
11.5358
In Ch I
InChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5-,7+,8-,10-/m1/s1InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
214.217376.3580000000001
Pmi X
214.882
Cas Id
82509-41-9
Energy
48.56
Sc 3 C
12
Sc 3 P
59
Smiles
[C@@]12([H])[C@@]([H])(C(C(=O)O[H])=C([H])O[C@@]1([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H]
Zagreb
140
Chi 3 C
2.22211
Chi 3 P
10.3456
Chi V 0
14.0813
Chi V 1
8.48707
Chi V 2
7.06218
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
3.8058
Mol Log P
-0.06340000000000007-2.239199999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.435
Chi 3 Ch
0
Dipole X
3.29361
Dipole Y
-0.25042
Dipole Z
1.29952
Iac Mean
1.49868
In Ch Ikey
AFGLVJBHCHBOML-LFSPFUMFSA-NJNNGEAWILNVFFD-OZFVSFPVSA-N
Is Chiral
0
Ob Score
4.4335539754.43498.50765998.5076593898.508
Suppress
0
Tcm Name
肉苁蓉
Chi V 3 C
1.12133
Chi V 3 P
5.5806
Es Sum D O
11.395
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
4
Hbd Count
5
Iac Total
74.9344
Jurs Rasa
0.39904
Jurs Rncg
0.10906
Jurs Rncs
5.469
Jurs Rpcg
0.2097
Jurs Rpcs
2.02598
Jurs Rpsa
0.60095
Jurs Sasa
533.84
Jurs Tasa
213.026
Jurs Tpsa
320.813
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
90.9576
Shadow Xz
54.0901
Shadow Yz
35.8246
Shadow Nu
2.36186
Tcm Name2
ROU CONG RONG
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/06952.mol2
Reference
2, 502, 628, 3954
Chi V 3 Ch
0
Dipole Mag
3.54955
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
58.457
Es Sum Ss O
16.329
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8017
Kappa 2 Am
7.58281
Kappa 3 Am
3.47653
Num Hdonors
36
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
1.058
Es Sum Dss C
-1.112
Es Sum S Ch3
1.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.805
Jurs Dpsa 3
129.069
Jurs Fnsa 1
0.73396
Jurs Fnsa 2
-2.64844
Jurs Fnsa 3
-0.21548
Jurs Fpsa 1
0.26603
Jurs Fpsa 2
0.36566
Jurs Fpsa 3
0.0263
Jurs Pnsa 1
391.822
Jurs Pnsa 2
-1413.84
Jurs Pnsa 3
-115.027
Jurs Ppsa 1
142.017
Jurs Ppsa 3
14.0417
Jurs Wnsa 1
209.17
Jurs Wnsa 2
-754.765
Jurs Wnsa 3
-61.406
Jurs Wpsa 1
75.8145
Jurs Wpsa 3
7.49599
Num Pi Bonds
0
Tcm Name En
Desertliving Cistanche
Admet Psa 2 D
168.984
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.359
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.349
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
-2.12
Admet Ext Ppb
-16.9016
Drug Likeness
0.3160.569
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
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
49
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.01939
Shadow Xyfrac
0.69353
Shadow Xzfrac
0.62589
Shadow Yzfrac
0.64516
Strain Energy
16.92
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
376.137
Molecular Sasa
521.881
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2868
Shadow Ylength
9.17979
Shadow Zlength
6.04895
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)OC[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
453.146
Molecule Weight
214.24376.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09316
Admet Solubility
-0.546
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)O)O)OCC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
8-Epiloganic acid82509-41-9(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-carboxylic acidDTXSID40231816Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))-(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-carboxylic acidCHEMBL1079678
Minimized Energy
31.64
Molecular Weight
376.140
Molecular Volume
281.6
Molecular Weight
376.36
Num Macro Chains
0
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Molecular Formula
C10H14O5C16H24O10
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.776
Admet Ext Hepatotoxic
-9.02794
Admet Unknown Alog P98
0
Molecular Surface Area
347.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.526
Admet Ext Ppb Applicability#Md
12.298
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2374
Admet Ext Ppb Applicability#Mdpvalue
0.046232
Molecular Fractional Polar Surface Area
0.478
Admet Ext Hepatotoxic Applicability#Md
11.0411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001754
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005434
Quantitative Estimate Of Drug Likeness（Qed）
0.316