IngredientID 25534

Malonylawobanin

C39H39O22+

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25534
Core Entity Id: 31577
Source Entity Count: 1
Preferred Name: Malonylawobanin
Name En
Pubchem Id: 5281258
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)O
Molecular Formula: C39H39O22+
Molecular Weight: 859.7190
Inchikey: LXITVYYZHYMDFB-AWJFVBHYSA-O
Inchi: InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,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)O
Cas Id
Ob Score: 6.6340
Mol Logp: -0.4438
Num H Donors: 12
Num H Acceptors: 20
Num Rotatable Bonds: 13
Drug Likeness: 0.0270
Polar Surface Area: 296.0000
Molecular Volume: 476.0000
Alogp: 0.0000

Names

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

Name

Malonylawobanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Malonylawobanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Malonylawobanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

malonyl awobanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

malonylawobanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

88399-23-9

Role

alias

Source

HERB_v2

Preferred

Name

88399-23-9

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYAL

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYAL

Role

alias

Source

itcmdb_public

Preferred

Name

C08653

Role

alias

Source

itcmdb_public

Preferred

Name

C08653

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6665

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6665

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20415096

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20415096

Role

alias

Source

HERB_v2

Preferred

Name

Delphinidin 3-(6''-(E)-p-coumaroylglucoside)-5-(6''-malonylglucoside)

Role

alias

Source

TCMBank

Preferred

Name

LMPK12010299

Role

alias

Source

TCMBank

Preferred

Name

malonyl awobanin

Role

alias

Source

TCMBank

Preferred

Name

3,3',4',5,5',7-hexahydroxyflavylium(1+); 3-o-[4-hydroxy-e-cinnamoyl-(→6)-beta-d-glucopyranoside],5-o-(6-o-malonyl-beta-d-glucopyranoside)

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

malonyl awobanin3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid88399-23-9AC1NQYALC08653CHEBI:6665DTXSID20415096Delphinidin 3-(6''-(E)-p-coumaroylglucoside)-5-(6''-malonylglucoside)LMPK120102993,3',4',5,5',7-hexahydroxyflavylium(1+); 3-o-[4-hydroxy-e-cinnamoyl-(→6)-beta-d-glucopyranoside],5-o-(6-o-malonyl-beta-d-glucopyranoside)

Cross References

Trusted external identifiers retained for this final record.

Cas

88399-23-9

Herb

HBIN034332HBIN007083

Tcmid

13433

Tcmsp

MOL006842MOL006843MOL009874

Sym Map

SMIT00660SMIT01020

Tcm Id

8381

Pub Chem

5281258

Tcmbank

TCMBANKIN049632TCMBANKIN023551

Etcm Ingredient

malonyl awobanin

Itcmdb Generated

ITX-INGREDIENT-8A23F7BC419D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1

Mol Wt

859.7190000000008

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)O

37 Flag

C Count

Mol Log P

-0.4438000000000011

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

LXITVYYZHYMDFB-AWJFVBHYSA-O

Ob Score

6.6346.6340696.634069241

Suppress

Mol2 Path

/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/鸭跖草/structure/malonylawobanin.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.027

Num Hacceptors

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)O

Molecule Weight

780.74

Num H Acceptors

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)O

Herb Alias Names

88399-23-93-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acidDTXSID20415096C08653AC1NQYAL3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl)oxyoxan-2-yl)methoxy)propanoic acid3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acidCHEBI:6665

Molecular Weight

859.190

Molecular Volume

476

Molecular Weight

859.7 g/mol

Molecule Formula

C39H39O22+

Molecular Formula

C39H39O22+

Molecular Formula

C39H39O22+

Molecular Formula

C39H39O22+

Num Rotatable Bonds

Molecular Polar Surface Area

296

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.027