IngredientID 44742
12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-9,19-cyclolanostan-24-one
C42H70O13
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44742
- Core Entity Id
- 87753
- Source Entity Count
- 1
- Preferred Name
- 12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-9,19-cyclolanostan-24-one
- Name En
- Pubchem Id
- 46848677
- 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](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
- Molecular Formula
- C42H70O13
- Molecular Weight
- 783.0000
- Inchikey
- IXNGLCDUWRRSMU-RIIXZEMISA-N
- Inchi
- InChI=1S/C42H70O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)16-27(46)40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-21,23-37,43,45-51H,9-18H2,1-8H3/t20-,21+,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
- 2.0000
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 216.0000
- Molecular Volume
- 548.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-9,19-cyclolanostan-24-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-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
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
TCMBANKIN016094
Etcm Ingredient
12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-9,19-cyclolanostan-24-one
Itcmdb Generated
ITX-INGREDIENT-E3072A91D42BITX-INGREDIENT-F0B43B364595
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
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@@]7([H])C([H])([H])[H])[C@]([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
13
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/12alpha,16beta-dihydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-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
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
13
Molecular Weight
782.480
Molecular Volume
548
Molecular Weight
783
Molecular Formula
C42H70O13
Molecular Formula
C42H70O13
Num Rotatable Bonds
10
Molecular Polar Surface Area
216
Fda Maximum Daily Dose (Fdamdd)
0.097
Quantitative Estimate Of Drug Likeness（Qed）
0.149