IngredientID 43045
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
C48H80O18
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
- 43045
- Core Entity Id
- 86056
- Source Entity Count
- 1
- Preferred Name
- 3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
- Name En
- Pubchem Id
- 46848858
- 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]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
- C48H80O18
- Molecular Weight
- 945.0000
- Inchikey
- RKZZFTPCMJSYPQ-XVVSNGLTSA-N
- Inchi
- InChI=1S/C48H80O18/c1-20(2)23(51)10-9-21(3)31-24(52)15-45(7)28-12-11-27-44(5,6)30(13-14-47(27)19-48(28,47)16-29(53)46(31,45)8)64-43-40(36(58)34(56)26(18-50)63-43)66-42-38(60)39(32(54)22(4)61-42)65-41-37(59)35(57)33(55)25(17-49)62-41/h20-22,24-43,49-50,52-60H,9-19H2,1-8H3/t21-,22+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 295.0000
- Molecular Volume
- 645.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(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-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN010110
Etcm Ingredient
3beta-[(O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy]-12alpha,16beta-dihydroxy-9,19-cyclolanostan-24-one
Itcmdb Generated
ITX-INGREDIENT-5184ABD6DF1BITX-INGREDIENT-E40A7635E963
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
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[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@@]7([H])O[H])[C@@]6([H])O[H]
37 Flag
37
C Count
48
N Count
0
O Count
18
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-alpha-L-rhamnopyranosyl-(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
11
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
18
Molecular Weight
944.530
Molecular Volume
645
Molecular Weight
945
Molecular Formula
C48H80O18
Molecular Formula
C48H80O18
Num Rotatable Bonds
13
Molecular Polar Surface Area
295
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.107