IngredientID 1324

26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-δ5-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyra-nosyl-(1→2)-beta-d-glucopyranoside

C45H72O18

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1324
Core Entity Id: 4664
Source Entity Count: 1
Preferred Name: 26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-δ5-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyra-nosyl-(1→2)-beta-d-glucopyranoside
Name En
Pubchem Id: 44606590
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@]([H]) (C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)C([H])([H])[H])C(=O)C5([H])[H])[C@@]35[H])C([H])([H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C @]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6
Molecular Formula: C45H72O18
Molecular Weight: 901.0530
Inchikey: YKBUCKAOBGDVKZ-LJVVACJKSA-N
Inchi: InChI=1S/C45H72O18/c1-19-29(47)32(50)34(52)38(57-19)61-36-31(49)27(17-46)60-40(37(36)62-39-35(53)33(51)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,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]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@]7([C@@H]([C@]9(O8)CC[C@](CO9)(C)O)C)O)C)C)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.5285
Num H Donors: 10
Num H Acceptors: 18
Num Rotatable Bonds: 7
Drug Likeness: 0.1440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

26-O-beta-D-Glucopyranosyl-3beta,26-dihydroxy-5-choleslen-16,22-dioxo-3-O-alpha-L-rhamnopyrano-syl-(1-2)-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

26-O-beta-D-Glucopyranosyl-3beta,26-dihydroxy-5-choleslen-16,22-dioxo-3-O-alpha-L-rhamnopyrano-syl-(1-2)-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-δ5-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyra-nosyl-(1→2)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-δ5-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyra-nosyl-(1→2)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白合

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI HE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Greenish LiIy

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-2-((1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl)oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

1193603-17-6

Role

alias

Source

HERB_v2

Preferred

Name

1193603-17-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1076248

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1076248

Role

alias

Source

itcmdb_public

Preferred

Name

DIOSBULBISIDE B

Role

alias

Source

HERB_v2

Preferred

Name

DIOSBULBISIDE B

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

26-O-beta-D-Glucopyranosyl-3beta,26-dihydroxy-5-choleslen-16,22-dioxo-3-O-alpha-L-rhamnopyrano-syl-(1-2)-beta-D-glucopyranoside白合BAI HEGreenish LiIy(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-2-((1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl)oxy-6-methyloxane-3,4,5-triol1193603-17-6CHEMBL1076248DIOSBULBISIDE B

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004978

Npass

NPC105434

Tcmid

1072210723256948609

Sym Map

SMIT15613

Pub Chem

44606590

Tcmbank

TCMBANKIN003864

Etcm Ingredient

26-O-beta-D-Glucopyranosyl-3beta,26-dihydroxy-5-choleslen-16,22-dioxo-3-O-alpha-L-rhamnopyrano-syl-(1-2)-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-770FFDCBE074ITX-INGREDIENT-A10F84E92ED0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C45H72O18/c1-19-29(47)32(50)34(52)38(57-19)61-36-31(49)27(17-46)60-40(37(36)62-39-35(53)33(51)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,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

901.0530000000001

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@]([H]) (C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)C([H])([H])[H])C(=O)C5([H])[H])[C@@]35[H])C([H])([H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C @]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6

Mol Log P

-0.5284999999999922

In Ch Ikey

YKBUCKAOBGDVKZ-LJVVACJKSA-N

Tcm Name

白合

Tcm Name2

BAI HE

Mol2 Path

/TCM_database/2003_3d_all/3425.mol2

Reference

418

Num Hdonors

Tcm Name En

Greenish LiIy

Drug Likeness

0.144

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](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@]7([C@@H]([C@]9(O8)CC[C@](CO9)(C)O)C)O)C)C)CO)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C9(O8)CCC(CO9)(C)O)C)O)C)C)CO)O)O)O)O

Herb Alias Names

DIOSBULBISIDE B(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-2-((1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triolCHEMBL10762481193603-17-6

Molecular Weight

900.470

Molecular Formula

C45H72O18

Molecular Formula

C45H72O18

Molecular Formula

C45H72O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.088

Quantitative Estimate Of Drug Likeness（Qed）

0.096