IngredientID 3647

3',6-disinapoylsucrose

C34H42O19

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3647
Core Entity Id: 7240
Source Entity Count: 1
Preferred Name: 3',6-disinapoylsucrose
Name En
Pubchem Id: 11968389
Smiles Canonical: c1([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c1\C([H])=C([H])\C(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3(C([H])([H])O[H])O[C@@]([H])(C([H])([H])O[H])C([H])([H])[C@@]3([H])OC(=O)\C([H])=C([ H])\c4c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O
Molecular Formula: C34H42O19
Molecular Weight: 754.6910
Inchikey: FHIJMQWMMZEFBL-OPSYHMPNSA-N
Inchi: InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
Cas Id: 139891-98-8
Ob Score
Mol Logp: -1.4214
Num H Donors: 8
Num H Acceptors: 19
Num Rotatable Bonds: 15
Drug Likeness: 0.0760
Polar Surface Area: 259.0000
Molecular Volume: 467.0000
Alogp: 1.0000

Names

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

Name

3',6-Disinapoylsucrose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3',6-disinapoylsucrose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3',6-disinapoylsucrose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,6'-Disinapoylsucrose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,6′-disinapoylsucrose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

远志

Role

TCM_name

Source

TCMBank

Preferred

Name

Polygala tenuifolia

Role

TCM_name2

Source

TCMBank

Preferred

Name

DA XIAN YUAN ZHI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose

Role

alias

Source

itcmdb_public

Preferred

Name

(Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose

Role

alias

Source

HERB_v2

Preferred

Name

139891-98-8

Role

alias

Source

HERB_v2

Preferred

Name

139891-98-8

Role

alias

Source

itcmdb_public

Preferred

Name

3,6'-Disinapoyl sucrose

Role

alias

Source

itcmdb_public

Preferred

Name

3,6'-Disinapoyl sucrose

Role

alias

Source

HERB_v2

Preferred

Name

3-SF-6-Sglu

Role

alias

Source

itcmdb_public

Preferred

Name

3-SF-6-Sglu

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3581233

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3581233

Role

alias

Source

HERB_v2

Preferred

Name

Disinapoyl sucrose

Role

alias

Source

HERB_v2

Preferred

Name

Disinapoyl sucrose

Role

alias

Source

itcmdb_public

Preferred

Name

XNG7ST1C16

Role

alias

Source

HERB_v2

Preferred

Name

XNG7ST1C16

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

10.安神药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

tranquillizing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.养心安神药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heart-nourishing tranquillizing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

beta-D-(3-sinapoyl)-frucofuranosyl-R-D-(6-sinapoyl)glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

3,6'-Disinapoylsucrose3,6′-disinapoylsucrose远志Polygala tenuifoliaDA XIAN YUAN ZHI(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside(Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose139891-98-83,6'-Disinapoyl sucrose3-SF-6-SgluCHEMBL3581233Disinapoyl sucroseXNG7ST1C16[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate10.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinalbeta-D-(3-sinapoyl)-frucofuranosyl-R-D-(6-sinapoyl)glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas

139891-98-8

Herb

HBIN007731

Tcmid

6510

Sym Map

SMIT20891

Tcm Id

8233

Pub Chem

11968389

Tcmbank

TCMBANKIN023858TCMBANKIN013006

Etcm Ingredient

3,6′-disinapoylsucrosebeta-D-(3-sinapoyl)-frucofuranosyl-R-D-(6-sinapoyl)glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-17E18FDC38D3ITX-INGREDIENT-74C62264BE58ITX-INGREDIENT-1DEAC401621FITX-INGREDIENT-B95EF70BF9C7

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients

Alog P

In Ch I

InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1

Mol Wt

754.6910000000004

Cas Id

139891-98-8

Smiles

c1([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c1\C([H])=C([H])\C(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3(C([H])([H])O[H])O[C@@]([H])(C([H])([H])O[H])C([H])([H])[C@@]3([H])OC(=O)\C([H])=C([ H])\c4c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O

37 Flag

C Count

Mol Log P

-1.421399999999998

N Count

O Count

P Count

S Count

Version

In Ch Ikey

FHIJMQWMMZEFBL-OPSYHMPNSA-N

Suppress

Tcm Name

远志

Tcm Name2

Polygala tenuifolia

Mol2 Path

/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/远志/Polygala tenuifolia/structure/3,6'-Disinapoylsucrose.mol2

Num Hdonors

Tcm Name En

DA XIAN YUAN ZHI

Level1 Name

10.安神药(9-9)

Level2 Name

2.养心安神药(6-6)

Num H Donors

Drug Likeness

0.076

Num Hacceptors

Level1 Name En

tranquillizing medicinal

Level2 Name En

heart-nourishing tranquillizing medicinal

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O

Num H Acceptors

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O

Herb Alias Names

139891-98-83,6'-Disinapoyl sucrose(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranosideXNG7ST1C16CHEMBL35812333-SF-6-Sglu[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate(Z/E)-3 inverted exclamation marka,6-DisinapoylsucroseDisinapoyl sucrose

Molecular Weight

754.230

Molecular Volume

467

Molecular Weight

739

Molecule Formula

C34H42O19

Molecular Formula

C34H42O19

Molecular Formula

C34H42O18

Molecular Formula

C34H42O19

Num Rotatable Bonds

Molecular Polar Surface Area

259

Fda Maximum Daily Dose (Fdamdd)

0.035

Quantitative Estimate Of Drug Likeness（Qed）

0.076