ITCMDBv1
IngredientID 11655

Asparaside d

C55H92O27

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11655
Core Entity Id
16124
Source Entity Count
1
Preferred Name
Asparaside d
Name En
Pubchem Id
5320753
Smiles Canonical
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC([H])([H])[C @@]4([H])O[C@@]([H])(O[C@]5([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@](C([H])([H])C([H])([H])[C@]([ H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])[H])(O[H])O7)[C@]7([H])C8([H])[H])[C@]89[H])[C@@]9([H])C([H])([H])C%10([H])[H])[C@@]%10([H])C5([H ])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]1([H])O[H]
Molecular Formula
C55H92O27
Molecular Weight
1185.3140
Inchikey
OBZZFAMTCLVOLU-ZYYPDAISSA-N
Inchi
InChI=1S/C55H92O27/c1-20(74-49-42(67)38(63)35(60)30(16-56)77-49)8-13-55(71)21(2)33-29(82-55)15-27-25-7-6-23-14-24(9-11-53(23,4)26(25)10-12-54(27,33)5)76-50-43(68)40(65)37(62)32(79-50)19-73-48-45(70)41(66)46(22(3)75-48)80-52-47(34(59)28(58)18-72-52)81-51-44(69)39(64)36(61)31(17-57)78-51/h20-52,56-71H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28-,29?,30+,31+,32+,33?,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48+,49+,50+,51-,52-,53?,54?,55?/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-4.7117
Num H Donors
16
Num H Acceptors
27
Num Rotatable Bonds
16
Drug Likeness
0.0650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Asparaside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asparaside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparaside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
上举天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHANG JU TIAN MEN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ascendent Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

上举天门冬SHANG JU TIAN MEN DONGAscendent Asparagus*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017121
Tcmid
1884
Pub Chem
5320753
Tcmbank
TCMBANKIN052040
Itcmdb Generated
ITX-INGREDIENT-A1FF179865F0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C55H92O27/c1-20(74-49-42(67)38(63)35(60)30(16-56)77-49)8-13-55(71)21(2)33-29(82-55)15-27-25-7-6-23-14-24(9-11-53(23,4)26(25)10-12-54(27,33)5)76-50-43(68)40(65)37(62)32(79-50)19-73-48-45(70)41(66)46(22(3)75-48)80-52-47(34(59)28(58)18-72-52)81-51-44(69)39(64)36(61)31(17-57)78-51/h20-52,56-71H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28-,29?,30+,31+,32+,33?,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48+,49+,50+,51-,52-,53?,54?,55?/m0/s1
Mol Wt
1185.314000000001
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC([H])([H])[C @@]4([H])O[C@@]([H])(O[C@]5([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@](C([H])([H])C([H])([H])[C@]([ H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])[H])(O[H])O7)[C@]7([H])C8([H])[H])[C@]89[H])[C@@]9([H])C([H])([H])C%10([H])[H])[C@@]%10([H])C5([H ])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]1([H])O[H]
Mol Log P
-4.711699999999993
In Ch Ikey
OBZZFAMTCLVOLU-ZYYPDAISSA-N
Tcm Name
上举天门冬
Tcm Name2
SHANG JU TIAN MEN DONG
Mol2 Path
/TCM_database/2003_3d_all/690.mol2
Reference
697
Num Hdonors
16
Tcm Name En
Ascendent Asparagus*
Drug Likeness
0.065
Num Hacceptors
27
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)OC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C55H92O27
Molecular Formula
C55H92O27
Num Rotatable Bonds
16