ITCMDBv1
IngredientID 42237

(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside

C45H74O18

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42237
Core Entity Id
85248
Source Entity Count
1
Preferred Name
(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside
Name En
Pubchem Id
162830000
Smiles Canonical
C[C@@H]1O[C@@]2(CC[C@H]1O)O[C@@H]1C[C@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C
Molecular Formula
C45H74O18
Molecular Weight
903.0000
Inchikey
LNSXCGPWUBFLKQ-IVQSDJBVSA-N
Inchi
InChI=1S/C45H74O18/c1-17-30-28(63-45(17)12-10-25(47)18(2)62-45)14-24-22-8-7-21-13-27(26(48)15-44(21,6)23(22)9-11-43(24,30)5)58-42-39(61-41-36(54)34(52)32(50)20(4)57-41)37(55)38(29(16-46)59-42)60-40-35(53)33(51)31(49)19(3)56-40/h17-42,46-55H,7-16H2,1-6H3/t17-,18+,19-,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+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.0000
Num H Donors
10
Num H Acceptors
18
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
276.0000
Molecular Volume
605.0000
Alogp
0.0000

Names

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

Name
(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

韮子Allium tuberosum Rottl13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN007264
Etcm Ingredient
(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-897316E837B6ITX-INGREDIENT-96670B11E3C5

Attributes

Merged source attributes and domain-specific metadata.

Alog P
0
Smiles
C([H])([H])([H])[C@@]1([H])[C@@]2(O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H]) ([H])C([H])([H])[C@]6([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]8([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[ H])[C@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]9([H])O[H])C6([H])[H])[C@@]14[H]
37 Flag
37
C Count
45
N Count
0
O Count
18
P Count
0
S Count
0
Tcm Name
韮子
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/(24S,25S)-5b-spirostan-2b,3b,24-triol 3-O-a-L-rhamnopyranoyl-(1-2)-O-[a-L-rhamnopyranosyl-(1-4)]-b-D-glucopyranoside.mol2
Tcm Name En
Allium tuberosum Rottl
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
10
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
18
Molecular Weight
902.490
Molecular Volume
605
Molecular Weight
903
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Num Rotatable Bonds
7
Molecular Polar Surface Area
276
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.143