ITCMDBv1
IngredientID 44873

3beta-[(O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one

C42H70O14

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44873
Core Entity Id
87884
Source Entity Count
1
Preferred Name
3beta-[(O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Name En
Pubchem Id
46848856
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]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
Molecular Formula
C42H70O14
Molecular Weight
799.0000
Inchikey
DSYRZDYTYVSEKM-ZSXGVXLKSA-N
Inchi
InChI=1S/C42H70O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)15-27(47)40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-20,22-37,43-44,46-52H,8-18H2,1-7H3/t20-,22+,23-,24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0000
Num H Donors
9
Num H Acceptors
14
Num Rotatable Bonds
11
Drug Likeness
Polar Surface Area
236.0000
Molecular Volume
558.0000
Alogp
1.0000

Names

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

Name
3beta-[(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
3beta-[(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
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
TCMBANKIN016569
Etcm Ingredient
3beta-[(O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Itcmdb Generated
ITX-INGREDIENT-0EB66D5C1BB1ITX-INGREDIENT-5B56D5BC42EF

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[H])[C@@]6([H])O[H]
37 Flag
37
C Count
42
N Count
0
O Count
14
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-(1-2)-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
9
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
14
Molecular Weight
798.480
Molecular Volume
558
Molecular Weight
799
Molecular Formula
C42H70O14
Molecular Formula
C42H70O14
Num Rotatable Bonds
11
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.493
Quantitative Estimate Of Drug Likeness（Qed）
0.133