IngredientID 23314

Jujuboside

C30H48O4

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Herb: 10Ingredient: 1Target: 3Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23314
Core Entity Id: 29098
Source Entity Count: 1
Preferred Name: Jujuboside
Name En
Pubchem Id: 15515703
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@@](C([H])([H])[H])(O[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[H]) O9)[C@@]([H])(O[H])C([H])([H])O7
Molecular Formula: C30H48O4
Molecular Weight: 1045.2230
Inchikey: RUDVAOJNIYYYCQ-HUIKYQPJSA-N
Inchi: InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-/m0/s1
Isomeric Smiles: CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O)C)(C)O)C
Cas Id: 54815-36-0
Ob Score: 12.3538
Mol Logp: -0.5424
Num H Donors: 11
Num H Acceptors: 21
Num Rotatable Bonds: 1
Drug Likeness: 0.0970
Polar Surface Area: 58.9000
Molecular Volume
Alogp

Names

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

Name

Jujuboside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside B_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ziziphin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Jujubogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujubogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujubogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujubogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujubogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujuboside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujuboside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Jujuboside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Jujuboside B_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jujuboside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jujuboside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside b_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jujuboside b_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ziziphin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ziziphin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ziziphin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ziziphin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

jujuboside B_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大枣

Role

TCM_name

Source

TCMBank

Preferred

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

DA ZAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Date

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol

Role

alias

Source

HERB_v2

Preferred

Name

55466-05-2

Role

alias

Source

HERB_v2

Preferred

Name

55466-05-2

Role

alias

Source

itcmdb_public

Preferred

Name

AC-20265

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965496

Role

alias

Source

TCMBank

Preferred

Name

AKOS025311225

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311225

Role

alias

Source

itcmdb_public

Preferred

Name

AN-40319

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:177644

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177644

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3109480

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3109480

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4755457

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4755457

Role

alias

Source

HERB_v2

Preferred

Name

Colubrinoside_qt

Role

alias

Source

TCMBank

Preferred

Name

DTXSID80670023

Role

alias

Source

TCMBank

Preferred

Name

HMS3887M09

Role

alias

Source

itcmdb_public

Preferred

Name

HMS3887M09

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0660

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0660

Role

alias

Source

HERB_v2

Preferred

Name

Jujubogenin

Role

alias

Source

HERB_v2

Preferred

Name

Jujubogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside B

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside B

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside B, >=98% (HPLC)

Role

alias

Source

itcmdb_public

Preferred

Name

Jujuboside B, >=98% (HPLC)

Role

alias

Source

HERB_v2

Preferred

Name

Jujuboside_qt

Role

alias

Source

TCMBank

Preferred

Name

PUBCHEM_45358134

Role

alias

Source

TCMBank

Preferred

Name

V5D63ZF3BE

Role

alias

Source

HERB_v2

Preferred

Name

V5D63ZF3BE

Role

alias

Source

itcmdb_public

Preferred

Name

jujubogenin

Role

alias

Source

TCMBank

Preferred

Name

jujuboside B

Role

alias

Source

TCMBank

Preferred

Name

s9214

Role

alias

Source

HERB_v2

Preferred

Name

s9214

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Jujuboside B_QtZiziphin_QtJujubogeninJujuboside B大枣酸枣仁DA ZAOSUAN ZAO RENChinese DateSpine Date Seed(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol55466-05-2AC-20265AKOS015965496AKOS025311225AN-40319CHEBI:177644CHEMBL3109480CHEMBL4755457Colubrinoside_qtDTXSID80670023HMS3887M09HY-N0660Jujuboside B, >=98% (HPLC)Jujuboside_qtPUBCHEM_45358134V5D63ZF3BEs9214

Cross References

Trusted external identifiers retained for this final record.

Cas

54815-36-055466-05-2

Herb

HBIN031592HBIN031594HBIN031598HBIN031600HBIN049013

Npass

NPC14337NPC172990

Tcmid

119041190811909

Tcmsp

MOL001528MOL001529MOL003410MOL012987MOL012991MOL013376

Sym Map

SMIT01473SMIT02601SMIT03930SMIT03931SMIT05483SMIT13696SMIT13700SMIT16127

Tcm Id

3268

Pub Chem

155157032472103145358134

Tcmbank

TCMBANKIN014614TCMBANKIN021215TCMBANKIN022694TCMBANKIN028887TCMBANKIN035067TCMBANKIN054945TCMBANKIN056280

Etcm Ingredient

JujubogeninJujubosideJujuboside B

Itcmdb Generated

ITX-INGREDIENT-3B7001981BE7ITX-INGREDIENT-53CC03AC915DITX-INGREDIENT-8C1B6AF2995CITX-INGREDIENT-8C5458F03D0AITX-INGREDIENT-D4CB9A503884

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-/m0/s1InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1

Mol Wt

1045.223000000001472.7100000000003

Cas Id

54815-36-0

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@@](C([H])([H])[H])(O[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[H]) O9)[C@@]([H])(O[H])C([H])([H])O7C1([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[H]CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)CCC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C5(CCC4C3(C)C)C)CC78C6C(CC(O7)(OC8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

Mol Log P

-0.54239999999999115.855000000000008

Version

v1,v2

In Ch Ikey

OAVAUZCEOWCYCC-QEOGCQCLSA-NRUDVAOJNIYYYCQ-HUIKYQPJSA-N

Ob Score

12.353783912.35378412.35412.5348747812.53487512.53513.597529223.48496923.4849694723.48566.94566.945285866.945286

Suppress

Tcm Name

大枣酸枣仁

Tcm Name2

DA ZAOSUAN ZAO REN

Mol2 Path

/TCM_database/2003_3d_all/4621.mol2/TCM_database/2003_3d_all/4624.mol2

Reference

Num Hdonors

112

Tcm Name En

Chinese DateSpine Date Seed

Drug Likeness

0.0970.47

Num Hacceptors

214

Isomeric Smiles

CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O)C)(C)O)CC[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)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Molecule Weight

1045.36472.78

Canonical Smiles

CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)CCC1C(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)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

Herb Alias Names

CHEMBL4755457(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol

Molecular Weight

1044.550472.360

Molecular Weight

1045.2 g/mol1045.21472.7

Molecule Formula

C30H48O4C52H84O21

Molecular Formula

C30H48O4C52H84O21

Molecular Formula

C30H48O4C52H84O21

Molecular Formula

C30H48O4C52H84O21

Num Rotatable Bonds

110

Link Ingredient Id

13696.01473.0

Fda Maximum Daily Dose (Fdamdd)

0.0480.4680.988

Quantitative Estimate Of Drug Likeness（Qed）

0.0970.470