IngredientID 20512

Glycoside e

C35H35NO14

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Herb: 9Ingredient: 1Target: 2Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20512
Core Entity Id: 25981
Source Entity Count: 1
Preferred Name: Glycoside e
Name En
Pubchem Id: 101938909
Smiles Canonical: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O
Molecular Formula: C35H35NO14
Molecular Weight: 693.6580
Inchikey: GNJDLKNJCWOSBO-LKYFMKHGSA-N
Inchi: InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27?,28+,29-,30?,31+,33+,34-,35?/m0/s1
Isomeric Smiles: C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O
Cas Id
Ob Score: 32.8870
Mol Logp: 1.0883
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 9
Drug Likeness: 0.1220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Glycoside E

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Licorice Glycoside E

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Glycoside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glycoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glycoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Licorice Glycoside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Licorice glycoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Licorice glycoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

licorice glycoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

licorice glycoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

香加皮

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG JIA PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Silkvine Root-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEBI:188116

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:188116

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12140032

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12140032

Role

alias

Source

HERB_v2

Preferred

Name

Licorice glycoside E

Role

alias

Source

itcmdb_public

Preferred

Name

Licorice glycoside E

Role

alias

Source

HERB_v2

Preferred

Name

[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

licorice glycoside e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Licorice Glycoside E香加皮XIANG JIA PIChinese Silkvine Root-barkCHEBI:188116LMPK12140032[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028160HBIN033121

Npass

NPC285354

Tcmid

8827

Tcmsp

MOL004860MOL005663

Sym Map

SMIT06707SMIT07387

Tcm Id

2998

Pub Chem

1019389094260781174819338

Tcmbank

TCMBANKIN024795TCMBANKIN058538

Etcm Ingredient

Glycoside Elicorice glycoside Elicorice-glycoside E

Itcmdb Generated

ITX-INGREDIENT-53CEBD2C513AITX-INGREDIENT-8BBC4AC0E1C7ITX-INGREDIENT-CB15AAE92062ITX-INGREDIENT-D7338C1FE673

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27?,28+,29-,30?,31+,33+,34-,35?/m0/s1

Mol Wt

693.6580000000002

Smiles

C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O

Mol Log P

1.088299999999999

Version

v1,v2

In Ch Ikey

GNJDLKNJCWOSBO-LKYFMKHGSA-N

Ob Score

32.88732.8874347932.8874357.0257.02509174

Suppress

Tcm Name

香加皮

Tcm Name2

XIANG JIA PI

Mol2 Path

/TCM_database/2007_3d_all/08828.mol2

Reference

Num Hdonors

Tcm Name En

Chinese Silkvine Root-bark

Drug Likeness

0.122

Num Hacceptors

Isomeric Smiles

C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O

Molecule Weight

464.71693.71

Canonical Smiles

C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O

Herb Alias Names

Licorice glycoside ECHEBI:188116LMPK12140032[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

Molecular Weight

464.310693.210

Molecular Weight

693.6 g/mol

Molecular Formula

C27H44O6C35H35NO14

Molecular Formula

C35H35NO14

Molecular Formula

C35H35NO14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0150.0310.943

Quantitative Estimate Of Drug Likeness（Qed）

0.1220.479