IngredientID 8941

Umbroside

C19H28O12

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 6Ingredient: 1Target: 9Links: 15

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8941
Core Entity Id: 13105
Source Entity Count: 1
Preferred Name: Umbroside
Name En
Pubchem Id: 138114877
Smiles Canonical: CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
Molecular Formula: C19H28O12
Molecular Weight: 448.4210
Inchikey: ARFRZOLTIRQFCI-NGQYDJQZSA-N
Inchi: InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
Isomeric Smiles: CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Cas Id: 57420-46-9
Ob Score: 11.5120
Mol Logp: -2.4651
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

8-O-Acetyl Shanzhiside Methyl Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ac-Shanz-Me

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Uttroside A_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

8-O-Acetyl Shanzhiside Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

8-O-Acetyl shanzhiside methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

8-O-Acetylshanzhiside methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

8-o-acetyl shanzhiside methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

8-o-acetyl shanzhiside methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ac-Shanz-ME

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ac-Shanz-Me

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ac-shanz-me

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ac-shanz-me

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Umbroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Umbroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Umbroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Uttroside A_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Uttroside a_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Uttroside a_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

uttroside a_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

糙苏

Role

TCM_name

Source

TCMBank

Preferred

Name

蒙古糙苏

Role

TCM_name

Source

TCMBank

Preferred

Name

CAO SU

Role

TCM_name2

Source

TCMBank

Preferred

Name

MENG GU CAO SU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Jerusalemsage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mongolian Jerusalemsage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

172922-52-0

Role

alias

Source

HERB_v2

Preferred

Name

172922-52-0

Role

alias

Source

itcmdb_public

Preferred

Name

57420-46-9

Role

alias

Source

HERB_v2

Preferred

Name

57420-46-9

Role

alias

Source

itcmdb_public

Preferred

Name

57420-46-9

Role

alias

Source

TCMBank

Preferred

Name

5beta-Dihydro Finasteride

Role

alias

Source

HERB_v2

Preferred

Name

5beta-Dihydro Finasteride

Role

alias

Source

itcmdb_public

Preferred

Name

8-O-Acetyl shanzhiside methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

8-O-Acetylshanzhiside methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

8-O-acetyl shanzhiside methyl ester_qt

Role

alias

Source

HERB_v2

Preferred

Name

8-O-acetyl shanzhiside methyl ester_qt

Role

alias

Source

TCMBank

Preferred

Name

8-O-acetyl shanzhiside methyl ester_qt

Role

alias

Source

itcmdb_public

Preferred

Name

8-o-acetylshanzhiside methyl ester

Role

alias

Source

TCMBank

Preferred

Name

82146-06-3

Role

alias

Source

TCMBank

Preferred

Name

Ac-Shanz-ME

Role

alias

Source

HERB_v2

Preferred

Name

Ac-Shanz-ME

Role

alias

Source

itcmdb_public

Preferred

Name

Barlerin

Role

alias

Source

itcmdb_public

Preferred

Name

Barlerin

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s, umbroside

Role

alias

Source

TCMBank

Preferred

Name

Umbroside

Role

alias

Source

itcmdb_public

Preferred

Name

Umbroside

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

8-O-Acetyl Shanzhiside Methyl EsterAc-Shanz-MeUttroside A_Qt8-O-Acetylshanzhiside methyl ester糙苏蒙古糙苏CAO SUMENG GU CAO SUJerusalemsageMongolian Jerusalemsage(1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester172922-52-057420-46-95beta-Dihydro Finasteride8-O-acetyl shanzhiside methyl ester_qt82146-06-3BarlerinCyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s, umbrosidemethyl (1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylatemethyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

57420-46-9

Herb

HBIN013843HBIN014623HBIN047500HBIN047652

Npass

NPC197813NPC298505

Tcmid

249543057332171511

Tcmsp

MOL007357MOL007358

Sym Map

SMIT08807SMIT08808SMIT22058

Tcm Id

241837335

Pub Chem

138114877162823

Tcmbank

TCMBANKIN010876TCMBANKIN036473TCMBANKIN042312TCMBANKIN043602TCMBANKIN058980

Etcm Ingredient

8-O-Acetyl shanzhiside methyl ester

Itcmdb Generated

ITX-INGREDIENT-2744578609EDITX-INGREDIENT-2B42CD3AABAEITX-INGREDIENT-57927DB5A172ITX-INGREDIENT-B2A56BB28779

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1

Mol Wt

448.4210000000001

Smiles

CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C[C@@]1([H])(C([H])([H])O[H])c(c([H])c(C([H])([H])C([H])([H])C([H])([H])O[H])c([H])c2O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c2O[C@@]1([H])c4c([H])c(OC([H ])([H])[H])c(O[H])c([H])c4[H]

Mol Log P

-2.465099999999996

Version

v1,v2v2

In Ch Ikey

ARFRZOLTIRQFCI-NGQYDJQZSA-N

Ob Score

11.51211.51224411.5122443815.8405406415.84054115.841

Suppress

Tcm Name

糙苏蒙古糙苏

Tcm Name2

CAO SUMENG GU CAO SU

Mol2 Path

/TCM_database/2003_3d_all/8727.mol2/TCM_database/2007_3d_all/00511.mol2

Reference

381, 560381, 560, 5456672

Num Hdonors

Tcm Name En

Jerusalemsage Mongolian Jerusalemsage

Drug Likeness

0.28

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C

Molecule Weight

286.31448.47

Canonical Smiles

CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C

Herb Alias Names

57420-46-9Barlerin8-O-Acetylshanzhiside methyl estermethyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate5beta-Dihydro FinasterideUmbroside172922-52-0Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-Ac-Shanz-ME

Molecular Weight

448.160

Molecular Weight

448.4 g/mol448.42

Molecular Formula

C19H28O12

Molecular Formula

C19H28O12C25H32O11

Molecular Formula

C19H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.101

Quantitative Estimate Of Drug Likeness（Qed）

0.280