IngredientID 23315

Jujuboside d

C58H94O26

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 3Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23315
Core Entity Id: 29099
Source Entity Count: 1
Preferred Name: Jujuboside d
Name En
Pubchem Id: 101709344
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@]2([H])[C@@]34C([H])([H])[C@]5(OC3([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(\C([H])=C(\C([H])( [H])[H])/C([H])([H])[H])O5)[C@]4(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O [H])[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O%10)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[C @]%11([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%11)O9)[C@]([H])(O[H])C([H])([H])O7
Molecular Formula: C58H94O26
Molecular Weight: 1207.3640
Inchikey: KVKRFLVYJLIZFD-NULGCWPKSA-N
Inchi: InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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+,54+,55-,56+,57?,58+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
Cas Id
Ob Score: 34.9620
Mol Logp: -2.7182
Num H Donors: 14
Num H Acceptors: 26
Num Rotatable Bonds: 13
Drug Likeness: 0.0660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Jujuboside A1

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside A_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujuboside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside A1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside A1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujuboside A1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujuboside A_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside C_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujuboside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujuboside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujuboside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside a1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside a1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside a_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside a_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

jujuboside A_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

jujuboside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

194851-84-8

Role

alias

Source

itcmdb_public

Preferred

Name

194851-84-8

Role

alias

Source

HERB_v2

Preferred

Name

2-[(4-{[4,5-DIHYDROXY-6-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-3-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5-HYDROXY-2-{[16-HYDROXY-2,6,6,10,16-PENTAMETHYL-18-(2-METHYLPROP-1-EN-1-YL)-19,21-DIOXAHEXACYCLO[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]TRICOSAN-7-YL]OXY}OXAN-3-YL)OXY]-6-METHYLOXANE-3,4,5-TRIOL

Role

alias

Source

TCMBank

Preferred

Name

2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0

Role

alias

Source

TCMBank

Preferred

Name

55466-04-1

Role

alias

Source

itcmdb_public

Preferred

Name

55466-04-1

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311230

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311230

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177582

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177582

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601317892

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601317892

Role

alias

Source

itcmdb_public

Preferred

Name

EX-A8003C

Role

alias

Source

itcmdb_public

Preferred

Name

EX-A8003C

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-13395

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-13395

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0659

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0659

Role

alias

Source

itcmdb_public

Preferred

Name

JuA

Role

alias

Source

TCMBank

Preferred

Name

Jujuboside A, >=97% (HPLC)

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside A, >=97% (HPLC)

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside A1

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside A1

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside A1_qt

Role

alias

Source

TCMBank

Preferred

Name

Jujuboside A1_qt

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside A1_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside D

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside D

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside DJujuboside A1

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside DJujuboside A1

Role

alias

Source

HERB_v2

Preferred

Name

MFCD11111455

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD11111455

Role

alias

Source

HERB_v2

Preferred

Name

PN3SW9GZ6X

Role

alias

Source

HERB_v2

Preferred

Name

PN3SW9GZ6X

Role

alias

Source

itcmdb_public

Preferred

Name

Q-100238

Role

alias

Source

itcmdb_public

Preferred

Name

Q-100238

Role

alias

Source

HERB_v2

Preferred

Name

alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-D-galactopyranosyl-(1-2)- O-(O-beta-D-glucopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-2))-beta-D-glucopyranosyl-(1-3))-

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

jujuboside A

Role

alias

Source

TCMBank

Preferred

Name

jujuboside a1

Role

alias

Source

TCMBank

Preferred

Name

{1,14}.0

Role

alias

Source

TCMBank

Preferred

Name

{15,20}]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

{2,11}.0

Role

alias

Source

TCMBank

Preferred

Name

{5,10}.0

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Jujuboside A1Jujuboside A_QtJujuboside C_QtJujuboside A酸枣仁SUAN ZAO RENSpine Date Seed194851-84-82-[(4-{[4,5-DIHYDROXY-6-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-3-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5-HYDROXY-2-{[16-HYDROXY-2,6,6,10,16-PENTAMETHYL-18-(2-METHYLPROP-1-EN-1-YL)-19,21-DIOXAHEXACYCLO[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]TRICOSAN-7-YL]OXY}OXAN-3-YL)OXY]-6-METHYLOXANE-3,4,5-TRIOL2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.055466-04-1AKOS025311230CHEBI:177582DTXSID601317892EX-A8003CGLXC-13395HY-N0659JuAJujuboside A, >=97% (HPLC)Jujuboside A1_qtJujuboside DJujuboside A1MFCD11111455PN3SW9GZ6XQ-100238alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-D-galactopyranosyl-(1-2)- O-(O-beta-D-glucopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-2))-beta-D-glucopyranosyl-(1-3))-{1,14}.0{15,20}]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol{2,11}.0{5,10}.0

Cross References

Trusted external identifiers retained for this final record.

Cas

194851-84-855466-04-1

Herb

HBIN031595HBIN031596HBIN031597HBIN031602HBIN031603

Npass

NPC141040

Tcmid

119061190711911

Tcmsp

MOL001526MOL001527MOL012960MOL012961MOL012988MOL012989

Sym Map

SMIT01472SMIT02600SMIT03928SMIT03929SMIT13697SMIT13698SMIT16129

Tcm Id

107631076416796167973269

Pub Chem

10170934410200453110200453312217316212313423513811426113811480414615785914615918115473061317144617739651346169533992237157144492043344

Tcmbank

TCMBANKIN000040TCMBANKIN014385TCMBANKIN032314TCMBANKIN036734TCMBANKIN047304TCMBANKIN056279

Etcm Ingredient

Jujuboside AJujuboside A1Jujuboside D

Itcmdb Generated

ITX-INGREDIENT-272A760388CDITX-INGREDIENT-72658D2E05F2ITX-INGREDIENT-BE223E0F3959ITX-INGREDIENT-F85152336BB8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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+,54+,55-,56+,57?,58+/m1/s1InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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-,54-,55+,56-,57-,58+/m0/s1InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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-,54-,55+,56-,57-,58-/m0/s1

Mol Wt

1207.364000000001

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@]2([H])[C@@]34C([H])([H])[C@]5(OC3([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(\C([H])=C(\C([H])( [H])[H])/C([H])([H])[H])O5)[C@]4(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O [H])[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O%10)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[C @]%11([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%11)O9)[C@]([H])(O[H])C([H])([H])O7CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

Mol Log P

-2.718199999999993

Version

v1,v2

In Ch Ikey

KVKRFLVYJLIZFD-NULGCWPKSA-NKVKRFLVYJLIZFD-OQVAHBRNSA-NKVKRFLVYJLIZFD-SWCBQSDFSA-N

Ob Score

34.96234.962334.962300440.26240.262431640.2624327.9825937.982593247.9838.037111622

Suppress

Tcm Name

酸枣仁

Tcm Name2

SUAN ZAO REN

Mol2 Path

/TCM_database/2003_3d_all/4623.mol2/TCM_database/2007_3d_all/11914.mol2

Reference

4847971

Num Hdonors

Tcm Name En

Spine Date Seed Spine Date Seed

Drug Likeness

0.066

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)OC[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Molecule Weight

1207.52472.78

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

Herb Alias Names

55466-04-1PN3SW9GZ6XEX-A8003CCHEBI:177582DTXSID601317892GLXC-13395Jujuboside A, >=97% (HPLC)HY-N0659AKOS025311230

Molecular Weight

1206.6001220.620

Molecular Weight

1207.3 g/mol1207.35

Molecule Formula

C58H94O26C59H96O26

Molecular Formula

C58H94O26C59H96O26

Molecular Formula

C58H94O26

Molecular Formula

C58H94O26

Num Rotatable Bonds

Link Ingredient Id

1472.0

Fda Maximum Daily Dose (Fdamdd)

0.0140.0190.024

Quantitative Estimate Of Drug Likeness（Qed）

0.0660.068