Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24807
- Core Entity Id
- 30768
- Source Entity Count
- 1
- Preferred Name
- Loganic,acid
- Name En
- Pubchem Id
- 25026155
- Smiles Canonical
- C[C@@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
- Molecular Formula
- C10H14O5
- Molecular Weight
- 214.2170
- Inchikey
- AFGLVJBHCHBOML-KHFPWOERSA-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+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 22255-40-9
- Ob Score
- 114.6489
- 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
- 281.9400
- Alogp
- -2.1200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Loganic Acid_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Loganic,Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Loganic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loganic Acid_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loganic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Loganic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loganic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Loganic acid_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loganic acid_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Loganic,acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
loganic acid_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
硫球蛇根草;龙胆;日本双蝴蝶*;集字木;粗茎秦艽;金银花(忍冬);金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
秦艽;山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU QIU SHE GEN CAO;LONG DAN;RI BEN SHUANG HU DIE;JI ZI MU;CU JING QIN JIAO';JIN YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
小秦艽Gentiana dahurica;粗茎秦艽Gentiana crassicaulis;秦艽 Gentiana macrophylla;麻花秦艽Gentiana straminea
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dipsacus asperoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Largeleaf gentian root;Cornus officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Liukiu Ophiorrhiza*;Rough Gentian;Japanese Dualbutterfly*;Racemose Adina;Thickstem Gentian;Japanese Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4aS,6S,7R,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,7R,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,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-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,7R,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,7R,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
(1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
22255-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
22255-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A)]-1-(
Role
alias
Source
SymMap_v2
Preferred
No
Name
A,4a
Role
alias
Source
SymMap_v2
Preferred
No
Name
A,6
Role
alias
Source
SymMap_v2
Preferred
No
Name
A,7
Role
alias
Source
SymMap_v2
Preferred
No
Name
A,7a
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20267
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20267
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20267
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34478
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34478
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015965218
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC216268
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:30632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30632
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-875-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 244-875-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loganic-acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Loganic-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loganicacid
Role
alias
Source
SymMap_v2
Preferred
No
Name
Loganin acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loganin acid
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017417
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00017417
Role
alias
Source
HERB_v2
Preferred
No
Name
UX3J3KK2UG
Role
alias
Source
HERB_v2
Preferred
No
Name
UX3J3KK2UG
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1S-(1
Role
alias
Source
SymMap_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Loganic Acid_QtLoganic Acid硫球蛇根草;龙胆;日本双蝴蝶*;集字木;粗茎秦艽;金银花(忍冬);金银花秦艽;山茱萸续断LIU QIU SHE GEN CAO;LONG DAN;RI BEN SHUANG HU DIE;JI ZI MU;CU JING QIN JIAO';JIN YIN HUA小秦艽Gentiana dahurica;粗茎秦艽Gentiana crassicaulis;秦艽 Gentiana macrophylla;麻花秦艽Gentiana stramineaDipsacus asperoidesLargeleaf gentian root;Cornus officinalisLiukiu Ophiorrhiza*;Rough Gentian;Japanese Dualbutterfly*;Racemose Adina;Thickstem Gentian;Japanese Honeysuckle(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid(1S,4aS,6S,7R,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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid22255-40-9A)]-1-(A,4aA,6A,7A,7aA-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acidAC-20267AC-34478AKOS015965218BC216268CHEBI:30632EINECS 244-875-9Loganic-acidLoganicacidLoganin acidMFCD00017417UX3J3KK2UG[1S-(113.补虚药(60-62)15.祛风湿药(23-26)tonifying and replenishing medicinalwind-dampness dispelling medicinal2.祛风湿清热药(5-8)2.补阳药(22-23)wind-dampness dispelling and heat clearing medicinalyang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
22255-40-9
Herb
HBIN033472HBIN033473HBIN033475
Npass
NPC21601NPC287539NPC87419
Tcmid
1294323579
Tcmsp
MOL000637MOL000655MOL000656
Sym Map
SMIT01136SMIT03204SMIT03205
Tcm Id
2910
Pub Chem
250261554535813589640
Tcmbank
TCMBANKIN010187TCMBANKIN042301TCMBANKIN053237TCMBANKIN053753
Etcm Ingredient
Loganic acidloganic,acid
Itcmdb Generated
ITX-INGREDIENT-01A71F85DEB4ITX-INGREDIENT-31846622C74CITX-INGREDIENT-7147CF7D8644ITX-INGREDIENT-857DCA0632A8ITX-INGREDIENT-CF5FEB54C253
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
Blood ingredients,Other ingredientsOther 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+/m0/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-/m0/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
219.614219.909230.226
Cas Id
22255-40-9
Energy
46.4747.3449.19
Sc 3 C
12
Sc 3 P
59
Smiles
[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(O[H])=O[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)OC([H])=C(C(O[H])=O)[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]3([H])C([H])([H])[H])[C@]13[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)O[H])[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]3([H])C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
140
37 Flag
37
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
C Count
16
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
3.8058
Mol Log P
-0.06340000000000007-2.239199999999998
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.435
Chi 3 Ch
0
Dipole X
-1.40979-1.85161-1.86061
Dipole Y
2.825752.956452.96744
Dipole Z
-1.09799-1.4483-1.47691
Iac Mean
1.49868
In Ch Ikey
AFGLVJBHCHBOML-KHFPWOERSA-NJNNGEAWILNVFFD-CDJYTOATSA-NJNNGEAWILNVFFD-MPDOOZMSSA-N
Is Chiral
0
Ob Score
114.648928114.6489284114.6494.9185376484.9196.6976739226.698
Suppress
0
Tcm Name
硫球蛇根草;龙胆;日本双蝴蝶*;集字木;粗茎秦艽;金银花(忍冬);金银花秦艽;山茱萸续断
Admet Bbb
-1.015
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
0.392560.413330.41515
Jurs Rncg
0.10906
Jurs Rncs
4.370525.44562
Jurs Rpcg
0.2097
Jurs Rpcs
1.924681.975332.02598
Jurs Rpsa
0.584840.586660.60743
Jurs Sasa
529.114535.837537.555
Jurs Tasa
207.713221.48223.17
Jurs Tpsa
314.357314.385321.402
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
89.743794.506294.6466
Shadow Xz
49.741449.789253.8574
Shadow Yz
34.465334.466938.9897
Shadow Nu
2.266242.74842.75763
Tcm Name2
LIU QIU SHE GEN CAO;LONG DAN;RI BEN SHUANG HU DIE;JI ZI MU;CU JING QIN JIAO';JIN YIN HUA小秦艽Gentiana dahurica;粗茎秦艽Gentiana crassicaulis;秦艽 Gentiana macrophylla;麻花秦艽Gentiana straminea
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/续断/structure/loganic acid.mol2/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/秦艽/小秦艽Gentiana dahurica/structure/3D/Loganic acid.mol2/TCM_database/2003_3d_all/4960.mol2
Reference
2, 638, 3014, 3533, 4527, 5534
Chi V 3 Ch
0
Dipole Mag
3.343343.781543.79676
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
-245.308-246.489-252.808
Jurs Dpsa 3
127.777127.954129.233
Jurs Fnsa 1
0.728170.730.73889
Jurs Fnsa 2
-2.62752-2.63413-2.66623
Jurs Fnsa 3
-0.21041-0.21121-0.21845
Jurs Fpsa 1
0.26110.269990.27182
Jurs Fpsa 2
0.358890.371110.37363
Jurs Fpsa 3
0.025790.027260.02761
Jurs Pnsa 1
390.961391.163391.432
Jurs Pnsa 2
-1410.74-1411.46-1412.43
Jurs Pnsa 3
-113.107-113.169-115.584
Jurs Ppsa 1
138.153144.674146.123
Jurs Ppsa 3
13.649614.607914.8468
Jurs Wnsa 1
206.863209.6210.416
Jurs Wnsa 2
-746.441-756.314-759.26
Jurs Wnsa 3
-60.6402-60.8011-61.157
Jurs Wpsa 1
73.098777.521878.5493
Jurs Wpsa 3
7.222187.827447.98099
Num Pi Bonds
0
Tcm Name En
Dipsacus asperoidesLargeleaf gentian root;Cornus officinalisLiukiu Ophiorrhiza*;Rough Gentian;Japanese Dualbutterfly*;Racemose Adina;Thickstem Gentian;Japanese Honeysuckle
Level1 Name
13.补虚药(60-62)15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)2.补阳药(22-23)
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
2.905633.023793.0259
Shadow Xyfrac
0.660830.661760.70336
Shadow Xzfrac
0.647490.668720.6704
Shadow Yzfrac
0.66230.664610.69251
Strain Energy
17.4717.7917.9
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
13.729614.29814.3109
Shadow Ylength
10.00299.293279.99313
Shadow Zlength
5.189565.202296.05828
Level1 Name En
tonifying and replenishing medicinalwind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinalyang-tonifying 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)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC[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
214.24312.4376.4
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
22255-40-9Loganin acid(1S,4aS,6S,7R,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 acidCHEBI:30632EINECS 244-875-9MFCD00017417UX3J3KK2UG(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acidLoganic-acid
Minimized Energy
2929.4431.4
Molecular Weight
312.160376.140
Molecular Volume
281.94284.68286.74
Molecular Weight
376.356376.36
Molecule Formula
C16H24O10
Num Macro Chains
0
Molecular Formula
C16H24O10C16H24O6
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)
0.0130.050
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）
0.3160.827