IngredientID 47131
3beta-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-24-one
C36H60O9
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
- 47131
- Core Entity Id
- 90142
- Source Entity Count
- 1
- Preferred Name
- 3beta-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-24-one
- Name En
- Pubchem Id
- 46848676
- 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)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
- Molecular Formula
- C36H60O9
- Molecular Weight
- 637.0000
- Inchikey
- AGMJUPUULBHOMX-ISCWGGDJSA-N
- Inchi
- InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)15-25(40)34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 157.0000
- Molecular Volume
- 467.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-24-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-24-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Curculigo orchioides
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.
仙茅Curculigo orchioides13.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
TCMBANKIN024214
Etcm Ingredient
3beta-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-24-one
Itcmdb Generated
ITX-INGREDIENT-352781689B45ITX-INGREDIENT-D9620E529FAA
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
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[H])[C
@@]6([H])O[H]
37 Flag
37
C Count
36
N Count
0
O Count
9
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-[(beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclol-anostan-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
6
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
9
Molecular Weight
636.420
Molecular Volume
467
Molecular Weight
637
Molecular Formula
C36H60O9
Molecular Formula
C36H60O9
Num Rotatable Bonds
8
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.221
Quantitative Estimate Of Drug Likeness（Qed）
0.220