IngredientID 35940

Tubeimoside e

C45H74O18

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35940
Core Entity Id: 43137
Source Entity Count: 1
Preferred Name: Tubeimoside e
Name En
Pubchem Id: 10557681
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
Molecular Formula: C45H74O18
Molecular Weight: 903.0690
Inchikey: ZRLYJZWJVVMIHO-GGJFAVENSA-N
Inchi: InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: -0.7352
Num H Donors: 10
Num H Acceptors: 18
Num Rotatable Bonds: 8
Drug Likeness: 0.1340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tubeimoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tubeimoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tubeimoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tubeimoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

假贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

JIA BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Paniculate Bolbostemma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

234771-07-4

Role

alias

Source

HERB_v2

Preferred

Name

234771-07-4

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:191593

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191593

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501104008

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501104008

Role

alias

Source

HERB_v2

Preferred

Name

I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25S)-2-hydroxyspirostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-

Role

alias

Source

itcmdb_public

Preferred

Name

I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25S)-2-hydroxyspirostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-

Role

alias

Source

HERB_v2

Preferred

Name

Tuberoside E

Role

alias

Source

HERB_v2

Preferred

Name

Tuberoside E

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

假贝母JIA BEI MUPaniculate Bolbostemma(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol234771-07-4CHEBI:191593DTXSID501104008I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25S)-2-hydroxyspirostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-Tuberoside E

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047296

Tcmid

22060

Pub Chem

10557681

Tcmbank

TCMBANKIN047875

Etcm Ingredient

Tubeimoside E

Itcmdb Generated

ITX-INGREDIENT-70A7B48D559C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1

Mol Wt

903.0690000000006

Mol Log P

-0.7351999999999921

In Ch Ikey

ZRLYJZWJVVMIHO-GGJFAVENSA-N

Tcm Name

假贝母

Tcm Name2

JIA BEI MU

Mol2 Path

/TCM_database/2007_3d_all/22076.mol2

Reference

692, 5501

Num Hdonors

Tcm Name En

Paniculate Bolbostemma

Drug Likeness

0.134

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1

Herb Alias Names

Tuberoside E(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEBI:191593DTXSID501104008234771-07-4I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25S)-2-hydroxyspirostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-

Molecular Weight

902.490

Molecular Formula

C45H74O18

Molecular Formula

C45H74O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.060

Quantitative Estimate Of Drug Likeness（Qed）

0.134