Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11652
- Core Entity Id
- 16120
- Source Entity Count
- 1
- Preferred Name
- Asparaside b1
- Name En
- Pubchem Id
- 5320733
- 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)O
- Molecular Formula
- C50H84O23
- Molecular Weight
- 1053.1990
- Inchikey
- JTJUKZDXCHIHMY-DNNRJMMUSA-N
- Inchi
- InChI=1S/C50H84O23/c1-19(65-44-39(61)35(57)33(55)28(16-51)68-44)8-13-50(64)20(2)31-27(73-50)15-26-24-7-6-22-14-23(9-11-48(22,4)25(24)10-12-49(26,31)5)67-45-41(63)38(60)42(30(18-53)70-45)71-47-43(37(59)32(54)21(3)66-47)72-46-40(62)36(58)34(56)29(17-52)69-46/h19-47,51-64H,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+,46-,47-,48?,49?,50?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)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)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1750
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparaside b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparaside b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparaside b1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017118
Npass
NPC27050
Tcmid
1881
Pub Chem
5320733
Tcmbank
TCMBANKIN023013
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H84O23/c1-19(65-44-39(61)35(57)33(55)28(16-51)68-44)8-13-50(64)20(2)31-27(73-50)15-26-24-7-6-22-14-23(9-11-48(22,4)25(24)10-12-49(26,31)5)67-45-41(63)38(60)42(30(18-53)70-45)71-47-43(37(59)32(54)21(3)66-47)72-46-40(62)36(58)34(56)29(17-52)69-46/h19-47,51-64H,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+,46-,47-,48?,49?,50?/m0/s1
Mol Wt
1053.199000000001
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)O
Mol Log P
-3.174999999999985
In Ch Ikey
JTJUKZDXCHIHMY-DNNRJMMUSA-N
Num Hdonors
14
Drug Likeness
0.076
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)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)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
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)O
Molecular Formula
C50H84O23
Molecular Formula
C50H84O23
Num Rotatable Bonds
14