IngredientID 10316

Manninotriose

C18H32O16

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Herb: 3Ingredient: 1Meta-analysis: 3Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10316
Core Entity Id: 14626
Source Entity Count: 1
Preferred Name: Manninotriose
Name En
Pubchem Id: 4125253
Smiles Canonical: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
Molecular Formula: C18H32O16
Molecular Weight: 504.4380
Inchikey: FZWBNHMXJMCXLU-YRBKNLIBSA-N
Inchi: InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/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)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O
Cas Id: 13382-86-0
Ob Score: 1.0870
Mol Logp: -7.7304
Num H Donors: 11
Num H Acceptors: 16
Num Rotatable Bonds: 11
Drug Likeness: 0.1170
Polar Surface Area: 277.0000
Molecular Volume: 304.0000
Alogp: -6.0000

Names

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

Name

Alpha-D-Galp-(1->6)-Alpha-D-Galp-(1->6)-D-Glu

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-D-Galp-(1->6)-Alpha-D-Galp-(1->6)-D-Glu

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-d-galp-(1->6)-alpha-d-galp-(1->6)-d-glu

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-d-galp-(1->6)-alpha-d-galp-(1->6)-d-glu

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Manninotriose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Manninotriose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Manninotriose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

manninotriose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

鲜地黄(生地)

Role

TCM_name

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]hexanal

Role

alias

Source

TCMBank

Preferred

Name

13382-86-0

Role

alias

Source

itcmdb_public

Preferred

Name

13382-86-0

Role

alias

Source

HERB_v2

Preferred

Name

2UTE2T5KRE

Role

alias

Source

HERB_v2

Preferred

Name

2UTE2T5KRE

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31005

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:31005

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:31005

Role

alias

Source

itcmdb_public

Preferred

Name

D-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-

Role

alias

Source

itcmdb_public

Preferred

Name

D-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-

Role

alias

Source

HERB_v2

Preferred

Name

D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose

Role

alias

Source

itcmdb_public

Preferred

Name

D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose

Role

alias

Source

HERB_v2

Preferred

Name

Manninotriose

Role

alias

Source

itcmdb_public

Preferred

Name

Manninotriose

Role

alias

Source

HERB_v2

Preferred

Name

O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Alpha-D-Galp-(1->6)-Alpha-D-Galp-(1->6)-D-Glu鲜地黄(生地)(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]hexanal13382-86-02UTE2T5KRECHEBI:31005D-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-D-Gal-alpha1->6D-Gal-alpha1->6D-GlucoseO-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucosealpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose

Cross References

Trusted external identifiers retained for this final record.

Cas

13382-86-0

Herb

HBIN015488HBIN034419

Npass

NPC175246NPC82669

Tcmid

13496

Tcmsp

MOL000838

Sym Map

SMIT03357

Pub Chem

41252535461026

Tcmbank

TCMBANKIN023139TCMBANKIN040680TCMBANKIN056456

Etcm Ingredient

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glumanninotriose

Itcmdb Generated

ITX-INGREDIENT-98DEDE73AE8BITX-INGREDIENT-B3A2DC75B557ITX-INGREDIENT-D18D52FB0178

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-6

In Ch I

InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1

Mol Wt

504.4380000000001

Cas Id

13382-86-0

Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(OC([H])([H])[C@@]3([H])O[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H]) (O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-7.730399999999989

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FZWBNHMXJMCXLU-YRBKNLIBSA-N

Ob Score

1.0871.0874561.087456015

Suppress

Tcm Name

鲜地黄(生地)

Tcm Name2

XIAN DI HUANG

Mol2 Path

/TCM_database/2003_3d_all/5185.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/manninotriose.mol2

Reference

1241

Num Hdonors

Tcm Name En

Adhesive Rehmannia Fresh Root

Num H Donors

Drug Likeness

0.117

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)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O

Molecule Weight

504.5

Num H Acceptors

Canonical Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O

Herb Alias Names

Manninotriose13382-86-02UTE2T5KRECHEBI:31005(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanalD-Gal-alpha1->6D-Gal-alpha1->6D-Glucosealpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucoseO-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucoseD-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-

Molecular Weight

504.170

Molecular Volume

304

Molecular Weight

504.4 g/mol504.44

Molecular Formula

C18H32O16

Molecular Formula

C18H32O16

Molecular Formula

C18H32O16

Num Rotatable Bonds

Molecular Polar Surface Area

277

Fda Maximum Daily Dose (Fdamdd)

0.0000.001

Quantitative Estimate Of Drug Likeness（Qed）

0.125