ITCMDBv1
IngredientID 1130

(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-[beta-d-glucopyranosyl-(1-3)]-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside]

C51H84O24

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1130
Core Entity Id
4449
Source Entity Count
1
Preferred Name
(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-[beta-d-glucopyranosyl-(1-3)]-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside]
Name En
Pubchem Id
101932450
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3)[C@@]2([ H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H] )(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%10)[C@]([H])(O[H])[C@@]([H])(C([ H])([H])O[H])O8)[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula
C51H84O24
Molecular Weight
1081.2090
Inchikey
OJXYLGQQFXELNY-BBRNPSSPSA-N
Inchi
InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,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-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-3.9386
Num H Donors
14
Num H Acceptors
24
Num Rotatable Bonds
12
Drug Likeness
0.0830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25R,S)-5alpha-Spirostane-2alpha,3beta-diol 3-O-[O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-3)]-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-[beta-d-glucopyranosyl-(1-3)]-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-[beta-d-glucopyranosyl-(1-3)]-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
荞头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

荞头QIAO TOUChinese Onion

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004746
Npass
NPC230960
Tcmid
2019725261
Pub Chem
101932450
Tcmbank
TCMBANKIN014402
Itcmdb Generated
ITX-INGREDIENT-5380610AFD0D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,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-/m1/s1
Mol Wt
1081.209000000001
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3)[C@@]2([ H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H] )(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%10)[C@]([H])(O[H])[C@@]([H])(C([ H])([H])O[H])O8)[C@@]([H])(C([H])([H])O[H])O7
Mol Log P
-3.938599999999988
In Ch Ikey
OJXYLGQQFXELNY-BBRNPSSPSA-N
Tcm Name
荞头
Tcm Name2
QIAO TOU
Mol2 Path
/TCM_database/2003_3d_all/7883.mol2
Reference
710
Num Hdonors
14
Tcm Name En
Chinese Onion
Drug Likeness
0.083
Num Hacceptors
24
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C51H84O24
Molecular Formula
C51H84O24
Num Rotatable Bonds
12