Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24600
- Core Entity Id
- 30534
- Source Entity Count
- 1
- Preferred Name
- Ligupurpuroside a
- Name En
- Pubchem Id
- 10440186
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O
- Molecular Formula
- C35H46O19
- Molecular Weight
- 770.7340
- Inchikey
- ASXIPLGNTUAGMU-YAHWZRCKSA-N
- Inchi
- InChI=1S/C35H46O19/c1-14-24(42)25(43)27(45)34(49-14)53-30-15(2)50-35(28(46)26(30)44)54-32-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)31(32)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,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)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O
- Cas Id
- Ob Score
- 3.2329
- Mol Logp
- -2.1641
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligupurpuroside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ligupurpuroside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ligupurpuroside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ligupurpuroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligupurpuroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligupurpuroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
粗壮女贞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU ZHUANG NV ZHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Privet
Role
TCM_name_en
Source
TCMBank
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-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6S)-4-(((2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6S)-4-(((2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
147396-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
147396-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL442944
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL442944
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018592
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018592
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2087
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2087
Role
alias
Source
itcmdb_public
Preferred
No
Name
LigupurpurosideA
Role
alias
Source
HERB_v2
Preferred
No
Name
LigupurpurosideA
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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ligupurpuroside a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗壮女贞CU ZHUANG NV ZHENJapanese Privet((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-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4S,5S,6S)-4-(((2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid147396-01-8CHEMBL442944CS-0018592HY-N2087LigupurpurosideA[(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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033182
Tcmid
12811
Tcmsp
MOL006548
Sym Map
SMIT08152
Pub Chem
1044018613195467113356166785143827
Tcmbank
TCMBANKIN044904
Etcm Ingredient
Ligupurpuroside A
Itcmdb Generated
ITX-INGREDIENT-B3F243CAEA05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H46O19/c1-14-24(42)25(43)27(45)34(49-14)53-30-15(2)50-35(28(46)26(30)44)54-32-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)31(32)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
Mol Wt
770.7340000000004
Mol Log P
-2.164099999999995
Version
v1,v2
In Ch Ikey
ASXIPLGNTUAGMU-YAHWZRCKSA-N
Ob Score
3.2329128693.2329133.233
Suppress
0
Tcm Name
粗壮女贞
Tcm Name2
CU ZHUANG NV ZHEN
Mol2 Path
/TCM_database/2007_3d_all/12817.mol2
Reference
4698
Num Hdonors
11
Tcm Name En
Japanese Privet
Drug Likeness
0.062
Num Hacceptors
19
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)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O
Molecule Weight
770.81
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O
Herb Alias Names
147396-01-8[(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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateLigupurpurosideA((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-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4S,5S,6S)-4-(((2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid(2R,3R,4S,5S,6S)-4-{[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acidCHEMBL442944HY-N2087CS-0018592
Molecular Weight
770.260
Molecular Weight
770.7 g/mol
Molecular Formula
C35H46O19
Molecular Formula
C35H46O19
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.062