IngredientID 40241
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
C48H80O19
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40241
- Core Entity Id
- 83252
- Source Entity Count
- 1
- Preferred Name
- 3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
- Name En
- Pubchem Id
- 46849017
- Smiles Canonical
- CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
- Molecular Formula
- C48H80O19
- Molecular Weight
- 961.0000
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 12
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 315.0000
- Molecular Volume
- 648.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Curculigo orchioides
Role
TCM_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.
仙茅Curculigo orchioides2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000336
Etcm Ingredient
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Itcmdb Generated
ITX-INGREDIENT-93BCA7C53A29ITX-INGREDIENT-C986AB0DA190
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([
H])(O[H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[C@]([
H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]6([H])O[H]
37 Flag
37
C Count
48
N Count
0
O Count
19
P Count
0
S Count
0
Tcm Name
仙茅
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/仙茅/Struture/3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one.mol2
Tcm Name En
Curculigo orchioides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
12
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
19
Molecular Weight
960.530
Molecular Volume
648
Molecular Weight
961
Molecular Formula
C48H80O19
Molecular Formula
C48H80O19
Num Rotatable Bonds
14
Molecular Polar Surface Area
315
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.091