IngredientID 27667

Niruriside

C38H42O17

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27667
Core Entity Id: 33935
Source Entity Count: 1
Preferred Name: Niruriside
Name En
Pubchem Id: 70697928
Smiles Canonical: CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)OC(=O)C=CC4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C
Molecular Formula: C38H42O17
Molecular Weight: 770.7370
Inchikey: KUZYDHCVYKUFKF-LPLPFJSBSA-N
Inchi: InChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29-,32-,33+,34-,35-,36+,37+,38+/m1/s1
Isomeric Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp: 1.4162
Num H Donors: 2
Num H Acceptors: 17
Num Rotatable Bonds: 15
Drug Likeness: 0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Niruriside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Niruriside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Niruriside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Niruriside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

珠子草

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHU ZI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nirur Leafflower*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4S,5S)-5-(acetyloxymethyl)-5-((2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl)oxy-3-hydroxy-4-((E)-3-phenylprop-2-enoyl)oxyoxolan-2-yl)methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

173268-90-1

Role

alias

Source

itcmdb_public

Preferred

Name

173268-90-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66627

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66627

Role

alias

Source

HERB_v2

Preferred

Name

Q27135246

Role

alias

Source

itcmdb_public

Preferred

Name

Q27135246

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

珠子草ZHU ZI CAONirur Leafflower*((2R,3R,4S,5S)-5-(acetyloxymethyl)-5-((2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl)oxy-3-hydroxy-4-((E)-3-phenylprop-2-enoyl)oxyoxolan-2-yl)methyl (E)-3-phenylprop-2-enoate1-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside173268-90-1CHEBI:66627Q27135246[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoatealpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037019

Npass

NPC323656

Tcmid

15618

Pub Chem

70697928

Tcmbank

TCMBANKIN037171

Etcm Ingredient

Niruriside

Itcmdb Generated

ITX-INGREDIENT-FE2414B2FB70

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29-,32-,33+,34-,35-,36+,37+,38+/m1/s1

Mol Wt

770.7370000000002

Mol Log P

1.416200000000001

In Ch Ikey

KUZYDHCVYKUFKF-LPLPFJSBSA-N

Tcm Name

珠子草

Tcm Name2

ZHU ZI CAO

Mol2 Path

/TCM_database/2007_3d_all/15627.mol2

Reference

2680

Num Hdonors

Tcm Name En

Nirur Leafflower*

Drug Likeness

0.148

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)OC(=O)C=CC4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C

Herb Alias Names

CHEBI:666271-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranosidealpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate((2R,3R,4S,5S)-5-(acetyloxymethyl)-5-((2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl)oxy-3-hydroxy-4-((E)-3-phenylprop-2-enoyl)oxyoxolan-2-yl)methyl (E)-3-phenylprop-2-enoate1-O-acetyl-3,6-bis-O-((2E)-3-phenylprop-2-enoyl)-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside173268-90-1Q27135246

Molecular Weight

770.240

Molecular Weight

770.7 g/mol

Molecular Formula

C38H42O17

Molecular Formula

C38H42O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.148