IngredientID 36967

Yemuoside ym10

C58H92O25

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36967
Core Entity Id: 44290
Source Entity Count: 1
Preferred Name: Yemuoside ym10
Name En
Pubchem Id: 195123
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O
Molecular Formula: C58H92O25
Molecular Weight: 1189.3490
Inchikey: UPROOJBJZLZCGS-CHTHVDMYSA-N
Inchi: InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9868
Num H Donors: 14
Num H Acceptors: 25
Num Rotatable Bonds: 12
Drug Likeness: 0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Yemuoside YM10

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yemuoside ym10

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yemuoside ym10

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

yemuoside ym10

Role

preferred

Source

TCMBank

Preferred

Yes

Name

114902-16-8

Role

alias

Source

HERB_v2

Preferred

Name

114902-16-8

Role

alias

Source

itcmdb_public

Preferred

Name

28-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

28-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3890430

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3890430

Role

alias

Source

itcmdb_public

Preferred

Name

Ciwujianoside-B

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17187835

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17187835

Role

alias

Source

HERB_v2

Preferred

Name

Yemuoside YM(10)

Role

alias

Source

itcmdb_public

Preferred

Name

Yemuoside YM(10)

Role

alias

Source

HERB_v2

Preferred

Name

ciwujianoside B

Role

alias

Source

HERB_v2

Preferred

Name

yemuoside YM

Role

alias

Source

HERB_v2

Preferred

Name

yemuoside YM

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

114902-16-828-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-CHEMBL3890430Ciwujianoside-BSCHEMBL17187835Yemuoside YM(10)ciwujianoside Byemuoside YM

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048600

Npass

NPC165204

Tcmid

32255

Pub Chem

195123

Tcmbank

TCMBANKIN041617

Etcm Ingredient

Yemuoside YM10

Itcmdb Generated

ITX-INGREDIENT-D1F9E7A705D2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1

Mol Wt

1189.349

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O

Mol Log P

-1.986799999999985

In Ch Ikey

UPROOJBJZLZCGS-CHTHVDMYSA-N

Mol2 Path

/TCM_database/2003_3d_all/9059.mol2

Reference

131, 660

Num Hdonors

Drug Likeness

0.057

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O

Herb Alias Names

ciwujianoside BYemuoside YM(10)114902-16-8CHEMBL3890430Ciwujianoside-Byemuoside YM28-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-SCHEMBL17187835

Molecular Weight

1186.610

Molecular Weight

1189.3 g/mol

Molecular Formula

C59H94O24

Molecular Formula

C58H92O25

Molecular Formula

C58H92O25

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.664

Quantitative Estimate Of Drug Likeness（Qed）

0.065