IngredientID 29116

Parasorboside

C12H20O8

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29116
Core Entity Id: 35550
Source Entity Count: 1
Preferred Name: Parasorboside
Name En
Pubchem Id: 3050414
Smiles Canonical: CC1CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C12H20O8
Molecular Weight: 292.2840
Inchikey: MGRDPWLWGQMMGX-KQSBPNOMSA-N
Inchi: InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1
Isomeric Smiles: C[C@H]1C[C@@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.1030
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.4360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Parasorboside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Parasorboside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Parasorboside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Parasorboside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

欧洲花楸

Role

TCM_name

Source

TCMBank

Preferred

Name

OU ZHOU HUA QIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

European Mountainash

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S,6S)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S,6S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S-trans)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S-trans)-

Role

alias

Source

HERB_v2

Preferred

Name

33276-04-9

Role

alias

Source

itcmdb_public

Preferred

Name

33276-04-9

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID30109398

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID30109398

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30186907

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30186907

Role

alias

Source

itcmdb_public

Preferred

Name

NS00094668

Role

alias

Source

HERB_v2

Preferred

Name

NS00094668

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

欧洲花楸OU ZHOU HUA QIUEuropean Mountainash(4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S,6S)-2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S-trans)-33276-04-9DTXCID30109398DTXSID30186907NS00094668

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038848

Tcmid

16646

Pub Chem

3050414

Tcmbank

TCMBANKIN039775

Etcm Ingredient

Parasorboside

Itcmdb Generated

ITX-INGREDIENT-32D5063D7CC7ITX-INGREDIENT-A8639DEE8648

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1

Mol Wt

292.284

Mol Log P

-2.102999999999999

In Ch Ikey

MGRDPWLWGQMMGX-KQSBPNOMSA-N

Tcm Name

欧洲花楸

Tcm Name2

OU ZHOU HUA QIU

Mol2 Path

/TCM_database/2007_3d_all/16658.mol2

Reference

2886, 2887

Num Hdonors

Tcm Name En

European Mountainash

Drug Likeness

0.436

Num Hacceptors

Isomeric Smiles

C[C@H]1C[C@@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Canonical Smiles

CC1CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O

Herb Alias Names

33276-04-9(4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-oneDTXSID301869072H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S,6S)-2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S-trans)-(4S,6S)-6-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-oneDTXCID30109398NS00094668

Molecular Weight

292.120

Molecular Formula

C12H20O8

Molecular Formula

C12H20O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.128

Quantitative Estimate Of Drug Likeness（Qed）

0.436