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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11639
- Core Entity Id
- 16106
- Source Entity Count
- 1
- Preferred Name
- Asparanin b1
- Name En
- Pubchem Id
- 11968844
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C9C(C(C(O8)C)OC2C(C(C(C(O2)CO)O)O)O)OO9)C)C)C)OC1
- Molecular Formula
- C45H72O17
- Molecular Weight
- 885.0540
- Inchikey
- YXLATKQWNNEACT-BCLFTQBOSA-N
- Inchi
- InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t19?,20?,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?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)O)OO2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2712
- Num H Donors
- 7
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asparanin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asparanin b1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017105
Npass
NPC170138
Tcmid
1869
Pub Chem
11968844
Tcmbank
TCMBANKIN001260
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t19?,20?,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?/m0/s1
Mol Wt
885.0540000000008
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C9C(C(C(O8)C)OC2C(C(C(C(O2)CO)O)O)O)OO9)C)C)C)OC1
Mol Log P
1.271200000000005
In Ch Ikey
YXLATKQWNNEACT-BCLFTQBOSA-N
Num Hdonors
7
Drug Likeness
0.134
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)O)OO2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C9C(C(C(O8)C)OC2C(C(C(C(O2)CO)O)O)O)OO9)C)C)C)OC1
Molecular Formula
C45H72O17
Molecular Formula
C45H72O17
Num Rotatable Bonds
8