ITCMDBv1
IngredientID 26578

Monardaein

C42H41O23+

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26578
Core Entity Id
32731
Source Entity Count
1
Preferred Name
Monardaein
Name En
Pubchem Id
11979367
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)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Molecular Formula
C42H41O23+
Molecular Weight
913.7670
Inchikey
HOQNHEQPPFYHLF-QBMVVDGVSA-O
Inchi
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/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)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.1706
Num H Donors
10
Num H Acceptors
20
Num Rotatable Bonds
16
Drug Likeness
0.0240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Monardaein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monardaein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monardaein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
monardaein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Benzopyrylium, 5-((4,6-bis-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Benzopyrylium, 5-((4,6-bis-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3987B1IE65
Role
alias
Source
itcmdb_public
Preferred
No
Name
3987B1IE65
Role
alias
Source
HERB_v2
Preferred
No
Name
73545-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
73545-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
739319-00-7
Role
alias
Source
HERB_v2
Preferred
No
Name
739319-00-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08723
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08723
Role
alias
Source
HERB_v2
Preferred
No
Name
Monardein cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monardein cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Monardein ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Monardein ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3987B1IE65
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3987B1IE65
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Benzopyrylium, 5-((4,6-bis-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid3987B1IE6573545-87-6739319-00-7C08723Monardein cationMonardein ionUNII-3987B1IE65

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035657
Npass
NPC202036
Tcmid
14906
Pub Chem
11979367
Tcmbank
TCMBANKIN006301
Etcm Ingredient
Monardaein
Itcmdb Generated
ITX-INGREDIENT-88D809A45B6F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
Mol Wt
913.7670000000007
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)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Mol Log P
0.1705999999999993
In Ch Ikey
HOQNHEQPPFYHLF-QBMVVDGVSA-O
Num Hdonors
10
Drug Likeness
0.024
Num Hacceptors
20
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)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
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)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Herb Alias Names
Monardein cationMonardein ion739319-00-7UNII-3987B1IE653987B1IE6573545-87-6C087231-Benzopyrylium, 5-((4,6-bis-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Molecular Weight
913.200
Molecular Weight
913.8 g/mol
Molecular Formula
C42H41O23+
Molecular Formula
C42H41O23+
Molecular Formula
C42H41O23+
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.024