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
- 11654
- Core Entity Id
- 16123
- Source Entity Count
- 1
- Preferred Name
- Asparaside c
- Name En
- Pubchem Id
- 5320749
- Smiles Canonical
- 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(CO9)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)OC1C(C(C(C(O1)CO)O)O)O)OC
- Molecular Formula
- C55H92O26
- Molecular Weight
- 1169.3150
- Inchikey
- VIUFWKALXYFPPI-WSXKNWROSA-N
- Inchi
- InChI=1S/C55H92O26/c1-21(74-50-43(67)39(63)37(61)32(17-56)77-50)9-14-55(70-6)22(2)34-31(81-55)16-28-26-8-7-24-15-25(10-12-53(24,4)27(26)11-13-54(28,34)5)76-51-44(68)40(64)38(62)33(78-51)20-73-48-45(69)41(65)46(23(3)75-48)79-52-47(36(60)30(58)19-72-52)80-49-42(66)35(59)29(57)18-71-49/h21-52,56-69H,7-20H2,1-6H3/t21?,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)OC)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](CO1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.4185
- Num H Donors
- 14
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparaside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparaside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparaside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017120
Npass
NPC7389
Tcmid
1883
Pub Chem
5320749
Tcmbank
TCMBANKIN007857
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H92O26/c1-21(74-50-43(67)39(63)37(61)32(17-56)77-50)9-14-55(70-6)22(2)34-31(81-55)16-28-26-8-7-24-15-25(10-12-53(24,4)27(26)11-13-54(28,34)5)76-51-44(68)40(64)38(62)33(78-51)20-73-48-45(69)41(65)46(23(3)75-48)79-52-47(36(60)30(58)19-72-52)80-49-42(66)35(59)29(57)18-71-49/h21-52,56-69H,7-20H2,1-6H3/t21?,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
1169.315000000001
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(CO9)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)OC1C(C(C(C(O1)CO)O)O)O)OC
Mol Log P
-3.418499999999992
In Ch Ikey
VIUFWKALXYFPPI-WSXKNWROSA-N
Num Hdonors
14
Drug Likeness
0.067
Num Hacceptors
26
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)OC)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](CO1)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(CO9)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)OC1C(C(C(C(O1)CO)O)O)O)OC
Molecular Formula
C55H92O26
Molecular Formula
C55H92O26
Num Rotatable Bonds
16