ITCMDBv1
IngredientID 24601

Ligupurpuroside b

C35H46O17

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24601
Core Entity Id
30535
Source Entity Count
1
Preferred Name
Ligupurpuroside b
Name En
Pubchem Id
10101498
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
Molecular Formula
C35H46O17
Molecular Weight
738.7360
Inchikey
FNUMFJHHCJMAHD-CJEBOOSQSA-N
Inchi
InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
Cas Id
Ob Score
15.1946
Mol Logp
-1.5753
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
12
Drug Likeness
0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ligupurpuroside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ligupurpuroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligupurpuroside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ligupurpuroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligupurpuroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ligupurpuroside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4R,5S,6S)-4-(((2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5S,6S)-4-(((2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
147396-02-9
Role
alias
Source
HERB_v2
Preferred
No
Name
147396-02-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443461
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443461
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54923
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54923
Role
alias
Source
itcmdb_public
Preferred
No
Name
LigupurpurosideB
Role
alias
Source
HERB_v2
Preferred
No
Name
LigupurpurosideB
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ligupurpuroside b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5S,6S)-4-(((2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid147396-02-9CHEMBL443461DA-54923LigupurpurosideB[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033183
Tcmid
12812
Tcmsp
MOL006550
Sym Map
SMIT08154
Pub Chem
10101498131954660
Tcmbank
TCMBANKIN045244
Etcm Ingredient
Ligupurpuroside B
Itcmdb Generated
ITX-INGREDIENT-D81BB2302BF1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
Mol Wt
738.7360000000004
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
Mol Log P
-1.575299999999993
Version
v1,v2
In Ch Ikey
FNUMFJHHCJMAHD-CJEBOOSQSA-N
Ob Score
15.19462515.1946254815.195
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12818.mol2
Reference
4698
Num Hdonors
9
Drug Likeness
0.088
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
Molecule Weight
738.81
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
Herb Alias Names
147396-02-9[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateLigupurpurosideB((2R,3R,4R,5R,6R)-4-((2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate(2R,3R,4R,5S,6S)-4-(((2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid(2R,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acidCHEMBL443461DA-54923
Molecular Weight
738.270
Molecular Weight
738.7 g/mol
Molecular Formula
C35H46O17
Molecular Formula
C35H46O17
Molecular Formula
C35H46O17
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.088