Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11650
- Core Entity Id
- 16118
- Source Entity Count
- 1
- Preferred Name
- Asparaside a
- Name En
- Pubchem Id
- 163183846
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
- Molecular Formula
- C51H86O23
- Molecular Weight
- 1067.2260
- Inchikey
- BCEQHMUCQRNLQI-ZLAXBQKQSA-N
- Inchi
- InChI=1S/C51H86O23/c1-20(66-45-40(62)36(58)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-46-42(64)39(61)43(31(19-54)71-46)72-48-44(38(60)33(55)22(3)67-48)73-47-41(63)37(59)35(57)30(18-53)70-47/h20-48,52-64H,7-19H2,1-6H3/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-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
- Cas Id
- Ob Score
- 9.4775
- Mol Logp
- -2.5209
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparaside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asparaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asparaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparaside a
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017116
Npass
NPC13445
Tcmid
1880
Tcmsp
MOL003900
Sym Map
SMIT05902
Pub Chem
163183846
Tcmbank
TCMBANKIN027350
Etcm Ingredient
Asparaside A
Itcmdb Generated
ITX-INGREDIENT-AAD448C5584E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H86O23/c1-20(66-45-40(62)36(58)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-46-42(64)39(61)43(31(19-54)71-46)72-48-44(38(60)33(55)22(3)67-48)73-47-41(63)37(59)35(57)30(18-53)70-47/h20-48,52-64H,7-19H2,1-6H3/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-/m1/s1
Mol Wt
1067.226000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Mol Log P
-2.520899999999979
Version
v1,v2
In Ch Ikey
BCEQHMUCQRNLQI-ZLAXBQKQSA-N
Ob Score
9.4775045159.4775059.478
Suppress
0
Num Hdonors
13
Drug Likeness
0.075
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Molecule Weight
1067.37
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Weight
1066.560
Molecular Weight
1067.37
Molecular Formula
C51H86O23
Molecular Formula
C51H86O23
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.075