Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25547
- Core Entity Id
- 31592
- Source Entity Count
- 1
- Preferred Name
- Malonylshisonin
- Name En
- Pubchem Id
- 101586992
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
- Molecular Formula
- C39H39O21+
- Molecular Weight
- 843.7200
- Inchikey
- HCZDGTUAMVKZNE-KMKFZPLVSA-O
- Inchi
- InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
- Cas Id
- Ob Score
- 3.0687
- Mol Logp
- -0.1494
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malonyl shisonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malonylshisonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malonylshisonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malonylshisonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
malonylshisonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
129932-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
129932-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(((3S,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80435
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80435
Role
alias
Source
HERB_v2
Preferred
No
Name
Q23055392
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q23055392
Role
alias
Source
HERB_v2
Preferred
No
Name
malonyl shisonin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Malonyl shisonin129932-00-93-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-(((3S,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acidCHEBI:80435Q23055392
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034348
Tcmid
13443
Tcmsp
MOL006217
Sym Map
SMIT07871
Pub Chem
1015869921197240244256767
Tcmbank
TCMBANKIN006549
Etcm Ingredient
Malonyl shisonin
Itcmdb Generated
ITX-INGREDIENT-5E5457E3F4CE
Attributes
Merged source attributes and domain-specific metadata.
Type
Metabolic ingredients
In Ch I
InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
Mol Wt
843.7200000000008
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
Mol Log P
-0.1494000000000014
Version
v1,v2
In Ch Ikey
HCZDGTUAMVKZNE-KMKFZPLVSA-O
Ob Score
3.0687463.06874643.069
Suppress
0
Num Hdonors
11
Drug Likeness
0.027
Num Hacceptors
19
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
Molecule Weight
827.78
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
Herb Alias Names
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-(((3S,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acidCHEBI:80435Q23055392129932-00-9
Molecular Weight
843.200
Molecular Weight
843.7 g/mol
Molecular Formula
C39H39O21+
Molecular Formula
C39H39O21+
Molecular Formula
C39H39O21+
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.027