IngredientID 18626

Esculeoside a

C58H95NO29

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18626
Core Entity Id: 23880
Source Entity Count: 1
Preferred Name: Esculeoside a
Name En
Pubchem Id: 10887728
Smiles Canonical: CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC11C(CC(CN1)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C
Molecular Formula: C58H95NO29
Molecular Weight: 1270.3760
Inchikey: VSQBWNYALURFOT-ZSFCQSFNSA-N
Inchi: InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,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-,53+,54-,55-,56-,57-,58-/m0/s1
Isomeric Smiles: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C
Cas Id
Ob Score
Mol Logp: -6.3591
Num H Donors: 17
Num H Acceptors: 30
Num Rotatable Bonds: 16
Drug Likeness: 0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Esculeoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Esculeoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Esculeoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Esculeoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

西红柿

Role

TCM_name

Source

TCMBank

Preferred

Name

FAN QIE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tomato

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,5alpha,22alpha,23S,25S)-23-(Acetyloxy)-27-(beta-D-glucopyranosyloxy)spirosolan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,5alpha,22alpha,23S,25S)-27-(beta-D-glucopyranosyloxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}spirosolan-23-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

532387-86-3

Role

alias

Source

itcmdb_public

Preferred

Name

532387-86-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65866

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65866

Role

alias

Source

HERB_v2

Preferred

Name

G4UT79K5T5

Role

alias

Source

HERB_v2

Preferred

Name

G4UT79K5T5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-G4UT79K5T5

Role

alias

Source

HERB_v2

Preferred

Name

UNII-G4UT79K5T5

Role

alias

Source

itcmdb_public

Preferred

Name

Lycoperoside F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lycoperoside f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

675828-26-9

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

西红柿FAN QIETomato(23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside(3beta,5alpha,22alpha,23S,25S)-23-(Acetyloxy)-27-(beta-D-glucopyranosyloxy)spirosolan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside(3beta,5alpha,22alpha,23S,25S)-27-(beta-D-glucopyranosyloxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}spirosolan-23-yl acetate3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside532387-86-3CHEBI:65866G4UT79K5T5UNII-G4UT79K5T5Lycoperoside F675828-26-9

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025793HBIN033977

Npass

NPC123185NPC209704

Tcmid

737513210

Pub Chem

1088772821577181

Tcmbank

TCMBANKIN050379TCMBANKIN043811

Etcm Ingredient

Esculeoside ALycoperoside F

Itcmdb Generated

ITX-INGREDIENT-C0A53477A1D2ITX-INGREDIENT-A695B8A0EB36

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,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-,53+,54-,55-,56-,57-,58-/m0/s1

Mol Wt

1270.376000000001

Mol Log P

-6.359100000000008

In Ch Ikey

VSQBWNYALURFOT-ZSFCQSFNSA-N

Tcm Name

西红柿

Tcm Name2

FAN QIE

Mol2 Path

/TCM_database/2007_3d_all/07376.mol2

Reference

4317

Num Hdonors

Tcm Name En

Tomato

Drug Likeness

0.05

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C

Canonical Smiles

CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC11C(CC(CN1)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C

Herb Alias Names

G4UT79K5T5532387-86-3UNII-G4UT79K5T5CHEBI:65866(23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside(3beta,5alpha,22alpha,23S,25S)-27-(beta-D-glucopyranosyloxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}spirosolan-23-yl acetate(3beta,5alpha,22alpha,23S,25S)-23-(Acetyloxy)-27-(beta-D-glucopyranosyloxy)spirosolan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside(3beta,5alpha,22alpha,23S,25S)-27-(beta-D-glucopyranosyloxy)-3-((beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->3))-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl)oxy)spirosolan-23-yl acetate

Molecular Weight

1269.600

Molecular Weight

1270.4 g/mol

Molecular Formula

C58H95NO29

Molecular Formula

C58H95NO29

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.586

Quantitative Estimate Of Drug Likeness（Qed）

0.050