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
- 11648
- Core Entity Id
- 16116
- Source Entity Count
- 1
- Preferred Name
- Asparanin c
- Name En
- Pubchem Id
- 158604
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C44H72O16
- Molecular Weight
- 857.0440
- Inchikey
- QLZSPAKBIBSDEQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.9331
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asparanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asparanin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
83997-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
83997-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601004257
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601004257
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[pentopyranosyl-(1->4)]hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[pentopyranosyl-(1->4)]hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
83997-41-5DTXSID601004257Spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[pentopyranosyl-(1->4)]hexopyranosidebeta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017114
Tcmid
1878
Pub Chem
158604
Tcmbank
TCMBANKIN018596
Etcm Ingredient
Asparanin C
Itcmdb Generated
ITX-INGREDIENT-36E66D63B5FC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3
Mol Wt
857.0440000000007
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1
Mol Log P
0.9331000000000058
In Ch Ikey
QLZSPAKBIBSDEQ-UHFFFAOYSA-N
Num Hdonors
8
Drug Likeness
0.166
Num Hacceptors
16
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
83997-41-5DTXSID601004257Spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[pentopyranosyl-(1->4)]hexopyranosidebeta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-
Molecular Weight
856.480
Molecular Weight
857 g/mol
Molecular Formula
C44H72O16
Molecular Formula
C44H72O16
Molecular Formula
C44H72O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.508
Quantitative Estimate Of Drug Likeness（Qed）
0.166