IngredientID 20009

Gentianose

C18H32O16

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20009
Core Entity Id: 25418
Source Entity Count: 1
Preferred Name: Gentianose
Name En
Pubchem Id: 117678
Smiles Canonical: [C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])([C@@]([H])(O[H])[C@]2([H])O[H])O[C@]([H])(O[C@@]3(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H]) (C([H])([H])O[H])O3)[C@]2([H])O[H])[C@]1([H])O[H]
Molecular Formula: C18H32O16
Molecular Weight: 504.4380
Inchikey: MUPFEKGTMRGPLJ-WSCXOGSTSA-N
Inchi: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
Isomeric Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)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)O)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -7.5714
Num H Donors: 11
Num H Acceptors: 16
Num Rotatable Bonds: 8
Drug Likeness: 0.1460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gentianose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gentianose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gentianose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gentianose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gentianose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gentianose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

龙胆

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rough Gentian

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

SymMap_v2

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

1,5][22122h

Role

alias

Source

TCMBank

Preferred

Name

1,5][22122h

Role

alias

Source

SymMap_v2

Preferred

Name

1,5][h1122h

Role

alias

Source

TCMBank

Preferred

Name

1,5][h1122h

Role

alias

Source

SymMap_v2

Preferred

Name

2+1,3+2

Role

alias

Source

SymMap_v2

Preferred

Name

2+1,3+2

Role

alias

Source

TCMBank

Preferred

Name

2,5]1+1,2+6

Role

alias

Source

TCMBank

Preferred

Name

2,5]1+1,2+6

Role

alias

Source

SymMap_v2

Preferred

Name

25954-44-3

Role

alias

Source

TCMBank

Preferred

Name

25954-44-3

Role

alias

Source

itcmdb_public

Preferred

Name

25954-44-3

Role

alias

Source

SymMap_v2

Preferred

Name

25954-44-3

Role

alias

Source

HERB_v2

Preferred

Name

AC1L3LCZ

Role

alias

Source

TCMBank

Preferred

Name

AC1L3LCZ

Role

alias

Source

SymMap_v2

Preferred

Name

Ambap25954-44-3

Role

alias

Source

SymMap_v2

Preferred

Name

Ambap25954-44-3

Role

alias

Source

TCMBank

Preferred

Name

BG01774895

Role

alias

Source

SymMap_v2

Preferred

Name

BG01774895

Role

alias

Source

TCMBank

Preferred

Name

C-25401

Role

alias

Source

TCMBank

Preferred

Name

C-25401

Role

alias

Source

SymMap_v2

Preferred

Name

C08239

Role

alias

Source

TCMBank

Preferred

Name

C08239

Role

alias

Source

SymMap_v2

Preferred

Name

CC-28958

Role

alias

Source

TCMBank

Preferred

Name

CC-28958

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:28782

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28782

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:28782

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28782

Role

alias

Source

TCMBank

Preferred

Name

EINECS 247-364-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 247-364-9

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 247-364-9

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 247-364-9

Role

alias

Source

TCMBank

Preferred

Name

FT-0638560

Role

alias

Source

TCMBank

Preferred

Name

FT-0638560

Role

alias

Source

SymMap_v2

Preferred

Name

Gentianose

Role

alias

Source

SymMap_v2

Preferred

Name

Gentianose

Role

alias

Source

TCMBank

Preferred

Name

I0ZQ61S45F

Role

alias

Source

HERB_v2

Preferred

Name

I0ZQ61S45F

Role

alias

Source

SymMap_v2

Preferred

Name

I0ZQ61S45F

Role

alias

Source

itcmdb_public

Preferred

Name

I0ZQ61S45F

Role

alias

Source

TCMBank

Preferred

Name

MFCD00064907

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00064907

Role

alias

Source

TCMBank

Preferred

Name

O-beta-D-Glucopyranosyl-(1.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

O-beta-D-Glucopyranosyl-(1.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

UNII-I0ZQ61S45F

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-I0ZQ61S45F

Role

alias

Source

TCMBank

Preferred

Name

UNII-I0ZQ61S45F

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-I0ZQ61S45F

Role

alias

Source

HERB_v2

Preferred

Name

W-202098

Role

alias

Source

TCMBank

Preferred

Name

W-202098

Role

alias

Source

SymMap_v2

Preferred

Name

WURCS=1.0/3,2/[12122h

Role

alias

Source

TCMBank

Preferred

Name

WURCS=1.0/3,2/[12122h

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC8220929

Role

alias

Source

TCMBank

Preferred

Name

ZINC8220929

Role

alias

Source

SymMap_v2

Preferred

Name

alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-->6)-

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-->6)-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glcp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf

Role

alias

Source

SymMap_v2

Preferred

Name

beta-D-Glcp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glcp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glcp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

龙胆LONG DANRough Gentian(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol1,5][22122h1,5][h1122h2+1,3+22,5]1+1,2+625954-44-3AC1L3LCZAmbap25954-44-3BG01774895C-25401C08239CC-28958CHEBI:28782EINECS 247-364-9FT-0638560I0ZQ61S45FMFCD00064907O-beta-D-Glucopyranosyl-(1.6)-beta-D-fructofuranosyl-alpha-D-glucopyranosideUNII-I0ZQ61S45FW-202098WURCS=1.0/3,2/[12122hZINC8220929alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-->6)-beta-D-Glcp-(1->6)-alpha-D-Glcp-(12)-beta-D-Frufbeta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranosidebeta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN027503

Npass

NPC294872

Tcmid

8297

Sym Map

SMIT15520

Tcm Id

4120

Pub Chem

117678

Tcmbank

TCMBANKIN042869

Etcm Ingredient

Gentianose

Itcmdb Generated

ITX-INGREDIENT-D3C40FB02509

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

Mol Wt

504.4380000000002

Smiles

[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])([C@@]([H])(O[H])[C@]2([H])O[H])O[C@]([H])(O[C@@]3(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H]) (C([H])([H])O[H])O3)[C@]2([H])O[H])[C@]1([H])O[H]

Mol Log P

-7.571399999999989

Version

v1,v2

In Ch Ikey

MUPFEKGTMRGPLJ-WSCXOGSTSA-N

Suppress

Tcm Name

龙胆

Tcm Name2

LONG DAN

Mol2 Path

/TCM_database/2003_3d_all/3296.mol2

Reference

Num Hdonors

Tcm Name En

Rough Gentian

Drug Likeness

0.146

Num Hacceptors

Isomeric Smiles

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)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)O)CO)O)O)O)O)O)O)O

Canonical Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O

Herb Alias Names

25954-44-3UNII-I0ZQ61S45FI0ZQ61S45FEINECS 247-364-9(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolalpha-D-Glucopyranoside, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-->6)-CHEBI:28782beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Frufbeta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

Molecular Weight

504.170

Molecular Weight

504.4 g/mol

Molecule Formula

C18H32O16

Molecular Formula

C18H32O16

Molecular Formula

C18H32O16

Molecular Formula

C18H32O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.146