ITCMDBv1
IngredientID 24809

Loganin

C11H16O5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24809
Core Entity Id
30770
Source Entity Count
1
Preferred Name
Loganin
Name En
Pubchem Id
10466307
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
C11H16O5
Molecular Weight
228.2440
Inchikey
AMBQHHVBBHTQBF-UOUCRYGSSA-N
Inchi
InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
Isomeric Smiles
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O
Cas Id
18524-94-2
Ob Score
29.9870
Mol Logp
-2.1508
Num H Donors
2
Num H Acceptors
10
Num Rotatable Bonds
1
Drug Likeness
0.3360
Polar Surface Area
155.0000
Molecular Volume
262.0000
Alogp
-1.8950

Names

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

Name
Loganin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Loganoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Loganin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loganin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loganin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Loganin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loganin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loganin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Loganin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Loganoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loganoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Loganoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (1R,4As,6S,7R,7As)-1,6-Dihydroxy-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[D]Pyran-4-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (1r,4as,6s,7r,7as)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (1r,4as,6s,7r,7as)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
loganin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
loganin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
loganoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马钱子; 吕宋果; 睡菜; 集字木; 山茱萸; 金银花; 川续断; 硫球蛇根草; 金银花(忍冬); 绣球菌; 败酱; 长春花; 五室忍冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA QIAN ZI; LV SONG GUO; JI ZI MU; SHAN ZHU YU; JIN YIN HUA; CHUAN XU DUAN; LIU QIU SHE GEN CAO; SHUI CAI; BAI JIANG; CHANG CHUN HUA; WU SHI REN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ignat Poisonnut Seed; Bogbean; Racemose Adina; Asiatic Cornelian Cherry; Japanese Honeysuckle; HimaIayan TeaseI; Liukiu Ophiorrhiza*; Whiteflower Patrinia; Madagascar Periwinkle; Five-room Honeysuckle*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
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[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
18524-94-2
Role
alias
Source
HERB_v2
Preferred
No
Name
18524-94-2
Role
alias
Source
TCMBank
Preferred
No
Name
18524-94-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
29748-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
29748-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-6-desoxyverbenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6-desoxyverbenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L74CC
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L74CC
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001749
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003350
Role
alias
Source
TCMBank
Preferred
No
Name
C01433
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15771
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:15771
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195298
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2135791
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2135791
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL5174883
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5174883
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1,6-dihydroxy-7-methyl-, methyl ester, (1R,4aS,6S,7R,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1,6-dihydroxy-7-methyl-, methyl ester, (1R,4aS,6S,7R,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006659
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 242-398-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 242-398-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 242-398-0
Role
alias
Source
TCMBank
Preferred
No
Name
H7WJ16Q93C
Role
alias
Source
HERB_v2
Preferred
No
Name
H7WJ16Q93C
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2267G06
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2267G06
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001603
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001983
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004551
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007119
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002852
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002535
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001983
Role
alias
Source
TCMBank
Preferred
No
Name
L0268
Role
alias
Source
SymMap_v2
Preferred
No
Name
L0268
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01020102
Role
alias
Source
TCMBank
Preferred
No
Name
LOGANIN, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
LOGANIN, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loganin
Role
alias
Source
TCMBank
Preferred
No
Name
Loganoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loganoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Loganoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Loganoside
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000723
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728659
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000728659
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (1R,4as,6S,7R,7ar)-1,6-dihydroxy-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1R,4as,6S,7R,7ar)-1,6-dihydroxy-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 606403
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 606403
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC606403
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC606403
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10042272
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10042272
Role
alias
Source
itcmdb_public
Preferred
No
Name
SDCCGMLS-0066747.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470832
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000470832
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001733
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504066
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000760596
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000760596
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000760596-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000760596-2
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000563
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001637
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001875
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001914
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000628
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001503
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H7WJ16Q93C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H7WJ16Q93C
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC03978792
Role
alias
Source
TCMBank
Preferred
No
Name
loganetin
Role
alias
Source
HERB_v2
Preferred
No
Name
loganetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (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[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
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.

Loganin_QtLoganosideMethyl (1R,4As,6S,7R,7As)-1,6-Dihydroxy-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[D]Pyran-4-Carboxylate金银花马钱子; 吕宋果; 睡菜; 集字木; 山茱萸; 金银花; 川续断; 硫球蛇根草; 金银花(忍冬); 绣球菌; 败酱; 长春花; 五室忍冬Lonicera confuseMA QIAN ZI; LV SONG GUO; JI ZI MU; SHAN ZHU YU; JIN YIN HUA; CHUAN XU DUAN; LIU QIU SHE GEN CAO; SHUI CAI; BAI JIANG; CHANG CHUN HUA; WU SHI REN DONGIgnat Poisonnut Seed; Bogbean; Racemose Adina; Asiatic Cornelian Cherry; Japanese Honeysuckle; HimaIayan TeaseI; Liukiu Ophiorrhiza*; Whiteflower Patrinia; Madagascar Periwinkle; Five-room Honeysuckle*(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester18524-94-229748-10-57-Hydroxy-6-desoxyverbenalinAC1L74CCACon1_001749BSPBio_003350C01433CHEBI:15771CHEBI:195298CHEMBL2135791CHEMBL5174883Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1,6-dihydroxy-7-methyl-, methyl ester, (1R,4aS,6S,7R,7aS)-DivK1c_006659EINECS 242-398-0H7WJ16Q93CHMS2267G06KBio1_001603KBio2_001983KBio2_004551KBio2_007119KBio3_002852KBioGR_002535KBioSS_001983L0268LMPR01020102LOGANIN, (-)-MEGxp0_000723MLS000728659Methyl (1R,4as,6S,7R,7ar)-1,6-dihydroxy-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylateNSC 606403NSC606403SCHEMBL10042272SDCCGMLS-0066747.P001SMR000470832SPBio_001733SPECTRUM1504066SR-01000760596SR-01000760596-2SpecPlus_000563Spectrum2_001637Spectrum3_001875Spectrum4_001914Spectrum5_000628Spectrum_001503UNII-H7WJ16Q93CZINC03978792loganetinmethyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (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[d]pyran-4-carboxylatemethyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylatemethyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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.

Cas
18524-94-2
Hit
C0539
Herb
HBIN033476HBIN033478HBIN033479HBIN034900
Npass
NPC127377NPC35185
Tcmid
1294425061
Tcmsp
MOL001680MOL001681MOL003133
Sym Map
SMIT01491SMIT02400SMIT04056SMIT04057SMIT05265
Tcm Id
2030729082909
Pub Chem
104663073544466015628769191727262
Tcmbank
TCMBANKIN006900TCMBANKIN008268TCMBANKIN042628TCMBANKIN046638TCMBANKIN054573TCMBANKIN055117
Etcm Ingredient
loganin
Itcmdb Generated
ITX-INGREDIENT-304BAFC9ABF1ITX-INGREDIENT-450C20326EB4ITX-INGREDIENT-FFC5C3F9DEF2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.378723.48212
Jx
1.663291.69635
Jy
1.792371.83256
Bic
0.69550.70286
Cic
1.272761.32171
Phi
6.305216.3257
Sic
0.718810.73232
Log D
-1.895-1.946
Sc 0
2627
Sc 1
2829
Sc 2
4143
Type
Other ingredients
Alog P
-1.895-2
Chi 0
19.007719.8779
Chi 1
12.383412.7941
Chi 2
11.176711.6773
In Ch I
InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1InChI=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-/m0/s1
Mol Wt
228.244390.385
Pmi X
241.396244.663246.383
Energy
37.4447.4347.96
Sc 3 C
1112
Sc 3 P
5861
Smiles
C([H])([H])([H])[C@@]1([H])[C@]([H])([C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C3C(OC([H])([H])[H])=O)[C@@]3([H])C([H])([H])[C@]1([H])O[H]CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])OC([H])=C(C(=O)OC([H])([H])[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][C@]12([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@]([H])(O[C@@]3(C([H])([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])OC([H])=C2C(OC([H]) ([H])[H])=O
Zagreb
138144
37 Flag
37
Chi 3 C
1.919362.12448
Chi 3 P
10.241810.864110.8642
Chi V 0
14.841215.0424
Chi V 1
8.859828.87584
Chi V 2
7.248617.30962
C Count
1718
Kappa 1
20.72721.7027
Kappa 2
8.566328.78853
Kappa 3
3.938164.02472
Mol Log P
-2.1507999999999980.02500000000000002
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.20487.244
Chi 3 Ch
0
Dipole X
-2.33717-3.200131.61358
Dipole Y
-0.605675.087545.49515
Dipole Z
-1.33903-1.47206-1.50468
Iac Mean
1.447071.48419
In Ch Ikey
AMBQHHVBBHTQBF-UOUCRYGSSA-NXWOHZIIPBYAMJX-KHBMLBSESA-N
Is Chiral
0
Ob Score
29.98729.9874819829.9874825.90112752597.92697.9264475597.926448
Suppress
01
Tcm Name
金银花马钱子; 吕宋果; 睡菜; 集字木; 山茱萸; 金银花; 川续断; 硫球蛇根草; 金银花(忍冬); 绣球菌; 败酱; 长春花; 五室忍冬
Chi V 3 C
1.11021.11735
Chi V 3 P
5.745865.75475
Es Sum D O
011.986
Es Sum T N
0
E Adj Equ
378.974400.414
E Adj Mag
521.319552.659
Hba Count
45
Hbd Count
5
Iac Total
78.141878.6622
Jurs Rasa
0.497740.51180.58207
Jurs Rncg
0.109440.11495
Jurs Rncs
5.464715.71488
Jurs Rpcg
0.167390.20426
Jurs Rpcs
1.628041.698061.77604
Jurs Rpsa
0.417920.488190.50225
Jurs Sasa
555.598556.85562.987
Jurs Tasa
276.548288.141324.128
Jurs Tpsa
232.721274.846279.05
Num Atoms
2627
Num Bonds
2829
Num Rings
3
Shadow Xy
97.039897.295199.4189
Shadow Xz
50.760151.846155.4776
Shadow Yz
36.174937.195739.0344
Shadow Nu
2.722532.773372.84578
Tcm Name2
Lonicera confuseLonicera dasystyla; Lonicera japonica; Lonicera hypoglaucaMA QIAN ZI; LV SONG GUO; JI ZI MU; SHAN ZHU YU; JIN YIN HUA; CHUAN XU DUAN; LIU QIU SHE GEN CAO; SHUI CAI; BAI JIANG; CHANG CHUN HUA; WU SHI REN DONG
V Adj Equ
278.585292.06
V Adj Mag
325.212339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera confuse/structure/loganin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera dasystyla/structure/loganin.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/loganin.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera hypoglauca/structure/loganin.mol2/TCM_database/2003_3d_all/4961.mol2/TCM_database/2003_3d_all/4962.mol2
Reference
22, 638, 658, 660, 3926, 4527, 4723, 5505, 5508
Chi V 3 Ch
0
Dipole Mag
2.266586.11986.1958
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
49.44549.509
Es Sum Ss O
21.35422.056
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.12320.7758
Kappa 2 Am
8.173168.19418
Kappa 3 Am
3.690823.71559
Num Hdonors
25
Num Chains
89
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
01
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
1.2141.545
Es Sum Dss C
-0.2670.925
Es Sum S Ch3
3.0473.485
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-103.746-141.282-142.588
Jurs Dpsa 3
109.174118.298119.098
Jurs Fnsa 1
0.593150.625470.62831
Jurs Fnsa 2
-2.03054-2.24907-2.2593
Jurs Fnsa 3
-0.16729-0.17908-0.18489
Jurs Fpsa 1
0.371680.374520.40684
Jurs Fpsa 2
0.460050.528780.53283
Jurs Fpsa 3
0.028770.029470.03104
Jurs Pnsa 1
330.298349.093352.134
Jurs Pnsa 2
-1130.7-1255.26-1266.2
Jurs Pnsa 3
-100.818-102.719-93.1504
Jurs Ppsa 1
206.505210.852226.552
Jurs Ppsa 3
16.02416.378817.4801
Jurs Wnsa 1
183.926193.955198.247
Jurs Wnsa 2
-629.632-697.419-712.851
Jurs Wnsa 3
-51.8708-56.7593-57.0707
Jurs Wpsa 1
114.734118.707126.155
Jurs Wpsa 3
8.922979.100029.84105
Num Pi Bonds
0
Tcm Name En
Ignat Poisonnut Seed; Bogbean; Racemose Adina; Asiatic Cornelian Cherry; Japanese Honeysuckle; HimaIayan TeaseI; Liukiu Ophiorrhiza*; Whiteflower Patrinia; Madagascar Periwinkle; Five-room Honeysuckle*Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
139.797157.098
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
-0.2560.404
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.428-9.861
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
109
Num H Donors
5
Admet Alog P98
-1.895-1.946
Admet Ext Ppb
-16.0623-19.0076
Drug Likeness
0.3360.619
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
12
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
105
Num Fragments
1
Num Hydrogens
2628
Num Ring Bonds
16
Organic Count
2627
Rad Of Gyration
2.95263.031053.05236
Shadow Xyfrac
0.62810.646860.65914
Shadow Xzfrac
0.677020.677230.71892
Shadow Yzfrac
0.665950.669810.72185
Strain Energy
13.2116.5218.12
Es Count Ss Ch2
23
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
376.173390.153
Molecular Sasa
547.837548.431
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.419914.494514.7601
Shadow Ylength
10.15710.412810.7422
Shadow Zlength
5.186655.199395.32391
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)OC[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
471.345474.832
Molecule Weight
228.27390.43
Num Atom Classes
2627
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.660034-5.36667
Admet Solubility
-0.004-0.53
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)OC)O)OCC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
18524-94-2Loganoside7-Hydroxy-6-desoxyverbenalinCHEBI:15771UNII-H7WJ16Q93CH7WJ16Q93CEINECS 242-398-0NSC 606403LOGANIN, (-)-
Minimized Energy
24.2329.3131.44
Molecular Weight
390.150
Molecular Volume
262301.49302.86
Molecular Weight
390.38390.382390.4 g/mol404
Molecule Formula
C17H26O10C17H26O10|C17H26O11
Num Macro Chains
0
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10C18H28O10
Molecular Formula
C11H16O5C17H26O10
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2627
Num Explicit Bonds
2829
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1491.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
218.282245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.765-0.946
Admet Ext Hepatotoxic
-8.07847-9.11095
Admet Unknown Alog P98
0
Molecular Surface Area
366.73371.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
23
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
109
Molecular Polar Surface Area
155155.13155.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3980.446
Admet Ext Ppb Applicability#Md
11.78111.781113.1503
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.464913.4275
Admet Ext Ppb Applicability#Mdpvalue
0.0033120.1497920.149801
Molecular Fractional Polar Surface Area
0.3760.417
Admet Ext Hepatotoxic Applicability#Md
10.95813.5697
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0001090.001053
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.007078
Quantitative Estimate Of Drug Likeness（Qed）
0.336