IngredientID 28347

Sapindoside b

C46H74O16

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Herb: 11Ingredient: 1Target: 2Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28347
Core Entity Id: 34694
Source Entity Count: 1
Preferred Name: Sapindoside b
Name En
Pubchem Id: 161686
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[ H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O8)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6
Molecular Formula: C46H74O16
Molecular Weight: 883.0820
Inchikey: IAGSHEHQJJTLLR-FNINEVAMSA-N
Inchi: InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
Cas Id: 30994-75-3
Ob Score: 25.4360
Mol Logp: 1.9844
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 8
Drug Likeness: 0.1250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Olean-12-En-28-Oic Acid, 23-Hydroxy-3-((O-Beta-D-Xylopyranosyl-(1-3)-O-6-Deoxy-Alpha-L-Mannopyranosyl-(1-2)-Alpha-L-Arabinopyranosyl)Oxy)-, (3Beta,4Alpha)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sapindoside B_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Olean-12-En-28-Oic Acid, 23-Hydroxy-3-((O-Beta-D-Xylopyranosyl-(1-3)-O-6-Deoxy-Alpha-L-Mannopyranosyl-(1-2)-Alpha-L-Arabinopyranosyl)Oxy)-, (3Beta,4Alpha)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Olean-12-en-28-oic acid,23-hydroxy-3-((o-beta-d-xylopyranosyl-(1-3)-o-6-deoxy-alpha-l-mannopyranosyl-(1-2)-alpha-l-arabinopyranosyl)oxy)-,(3beta,4alpha)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Olean-12-en-28-oic acid,23-hydroxy-3-((o-beta-d-xylopyranosyl-(1-3)-o-6-deoxy-alpha-l-mannopyranosyl-(1-2)-alpha-l-arabinopyranosyl)oxy)-,(3beta,4alpha)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sapindoside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sapindoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sapindoside B_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sapindoside B_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sapindoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sapindoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside b_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside b_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

无患子皮;无患子叶;黄褐毛忍冬

Role

TCM_name

Source

TCMBank

Preferred

Name

WU HUAN ZI PI;WU HUAN ZI YE;HUANG HE MAO REN DONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Soapberry PeeI;Chinese Soapberry Leaf;Yellowhair Honeysuckle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

30994-75-3

Role

alias

Source

HERB_v2

Preferred

Name

30994-75-3

Role

alias

Source

itcmdb_public

Preferred

Name

3582-25-0

Role

alias

Source

HERB_v2

Preferred

Name

3582-25-0

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID50227785

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID50227785

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40276505

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40276505

Role

alias

Source

HERB_v2

Preferred

Name

HY-N11546

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11546

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta,4alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta,4alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5971401

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5971401

Role

alias

Source

itcmdb_public

Preferred

Name

Sapindoside B

Role

alias

Source

HERB_v2

Preferred

Name

Sapindoside B

Role

alias

Source

itcmdb_public

Preferred

Name

siraitic acid B_qt

Role

alias

Source

TCMBank

Preferred

Name

siraitic acid B_qt

Role

alias

Source

itcmdb_public

Preferred

Name

siraitic acid B_qt

Role

alias

Source

HERB_v2

Preferred

Name

siraitic acid C_qt

Role

alias

Source

TCMBank

Preferred

Name

siraitic acid C_qt

Role

alias

Source

itcmdb_public

Preferred

Name

siraitic acid C_qt

Role

alias

Source

HERB_v2

Preferred

Name

siraitic acid D_qt

Role

alias

Source

HERB_v2

Preferred

Name

siraitic acid D_qt

Role

alias

Source

TCMBank

Preferred

Name

siraitic acid D_qt

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Olean-12-En-28-Oic Acid, 23-Hydroxy-3-((O-Beta-D-Xylopyranosyl-(1-3)-O-6-Deoxy-Alpha-L-Mannopyranosyl-(1-2)-Alpha-L-Arabinopyranosyl)Oxy)-, (3Beta,4Alpha)-Sapindoside B_QtOlean-12-en-28-oic acid,23-hydroxy-3-((o-beta-d-xylopyranosyl-(1-3)-o-6-deoxy-alpha-l-mannopyranosyl-(1-2)-alpha-l-arabinopyranosyl)oxy)-,(3beta,4alpha)-无患子皮;无患子叶;黄褐毛忍冬WU HUAN ZI PI;WU HUAN ZI YE;HUANG HE MAO REN DONGChinese Soapberry PeeI;Chinese Soapberry Leaf;Yellowhair Honeysuckle(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid30994-75-33582-25-0DTXCID50227785DTXSID40276505HY-N11546SCHEMBL5971401siraitic acid B_qtsiraitic acid C_qtsiraitic acid D_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

30994-75-3

Herb

HBIN037910HBIN043083HBIN043084

Npass

NPC279360

Tcmid

19302

Tcmsp

MOL003049MOL010106MOL010107

Sym Map

SMIT05186SMIT11177SMIT11178SMIT17585

Tcm Id

1245

Pub Chem

161686

Tcmbank

TCMBANKIN006774TCMBANKIN057174

Etcm Ingredient

Sapindoside B

Itcmdb Generated

ITX-INGREDIENT-8DD2E3E595AAITX-INGREDIENT-E5531E62E3D8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1

Mol Wt

883.0820000000007

Cas Id

30994-75-3

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[ H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O8)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6

Mol Log P

1.984400000000006

Version

v1,v2

In Ch Ikey

IAGSHEHQJJTLLR-FNINEVAMSA-N

Ob Score

25.43625.43606925.436069333.7386085943.7393.7696150273.77

Suppress

Tcm Name

无患子皮;无患子叶;黄褐毛忍冬

Tcm Name2

WU HUAN ZI PI;WU HUAN ZI YE;HUANG HE MAO REN DONG

Mol2 Path

/TCM_database/2003_3d_all/7511.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Chinese Soapberry PeeI;Chinese Soapberry Leaf;Yellowhair Honeysuckle

Drug Likeness

0.125

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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O

Molecule Weight

472.78883.2

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O

Herb Alias Names

Sapindoside B30994-75-3(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidDTXSID402765053582-25-0Olean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta,4alpha)-(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidSCHEMBL5971401DTXCID50227785HY-N11546

Molecular Weight

882.500

Molecular Weight

883.07

Molecular Formula

C46H74O16

Molecular Formula

C46H74O16

Molecular Formula

C46H74O16

Num Rotatable Bonds

Link Ingredient Id

11177.0

Fda Maximum Daily Dose (Fdamdd)

0.463

Quantitative Estimate Of Drug Likeness（Qed）

0.125