ITCMDBv1
IngredientID 2577

Loroglossin_qt

C34H46O18

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2577
Core Entity Id
6051
Source Entity Count
1
Preferred Name
Loroglossin_qt
Name En
Pubchem Id
185907
Smiles Canonical
CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C34H46O18
Molecular Weight
742.7240
Inchikey
QABASLXUKXNHMC-PIFIRMJRSA-N
Inchi
InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1
Isomeric Smiles
CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
58139-22-3
Ob Score
3.4920
Mol Logp
-3.0313
Num H Donors
10
Num H Acceptors
18
Num Rotatable Bonds
15
Drug Likeness
0.0810
Polar Surface Area
292.0000
Molecular Volume
Alogp

Names

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

Name
Loroglossin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-2,3-Dihydroxy-2-Isobutyl-Succinic Acid Bis[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxybenzyl] Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loroglossin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Loroglossin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Loroglossin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
loroglossin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-2,3-dihydroxy-2-isobutylbutanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2R,3S)-2-((2S)-butan-2-yl)-2,3-dihydroxybutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R,3S)-2-[(2S)-butan-2-yl]-2,3-dihydroxybutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
58139-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
58139-22-3
Role
alias
Source
TCMBank
Preferred
No
Name
58139-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001456
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4873128
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4873128
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loroglossin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loroglossin
Role
alias
Source
HERB_v2
Preferred
No
Name
Loroglossine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loroglossine
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001354
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001354
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001354
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, ((2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene) bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, ((2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene) bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-isobutyl-butanedioate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3S)-2,3-Dihydroxy-2-Isobutyl-Succinic Acid Bis[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxybenzyl] Ester(2R,3S)-2,3-dihydroxy-2-isobutylbutanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl] ester1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2R,3S)-2-((2S)-butan-2-yl)-2,3-dihydroxybutanedioic acid1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R,3S)-2-[(2S)-butan-2-yl]-2,3-dihydroxybutanedioic acid58139-22-3ACon1_001456CHEMBL4873128LoroglossinLoroglossineMEGxp0_001354beta-D-Glucopyranoside, ((2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene) bis-bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioatebis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-isobutyl-butanedioate

Cross References

Trusted external identifiers retained for this final record.

Cas
58139-22-3
Herb
HBIN006467HBIN033565
Npass
NPC248119
Tcmsp
MOL007987MOL007988
Sym Map
SMIT09326SMIT09327
Pub Chem
185907
Tcmbank
TCMBANKIN008579TCMBANKIN018521
Etcm Ingredient
(2R,3S)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Itcmdb Generated
ITX-INGREDIENT-277DC1CE41A5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1
Mol Wt
742.7240000000005
Cas Id
58139-22-3
Smiles
CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-3.031299999999992
Version
v1,v2
In Ch Ikey
QABASLXUKXNHMC-PIFIRMJRSA-N
Ob Score
3.4923.492443.4924403727.3349477.3349473367.335
Suppress
0
Num Hdonors
10
Drug Likeness
0.081
Num Hacceptors
18
Isomeric Smiles
CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
418.48742.8
Canonical Smiles
CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Loroglossin58139-22-3Loroglossinebis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioatebeta-D-Glucopyranoside, ((2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene) bis-1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2R,3S)-2-((2S)-butan-2-yl)-2,3-dihydroxybutanedioic acid1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R,3S)-2-[(2S)-butan-2-yl]-2,3-dihydroxybutanedioic acidbis((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl) (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioateMEGxp0_001354CHEMBL4873128
Molecular Weight
742.270
Molecular Weight
742.72
Molecular Formula
C34H46O18
Molecular Formula
C34H46O18
Molecular Formula
C34H46O18
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.046