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
- 11649
- Core Entity Id
- 16117
- Source Entity Count
- 1
- Preferred Name
- Asparanin d
- Name En
- Pubchem Id
- 158595
- 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)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
- Molecular Formula
- C50H82O21
- Molecular Weight
- 1019.1850
- Inchikey
- FFAHEGKVGQPZOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3
- 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)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -1.2427
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparanin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparanin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
83931-89-9
Role
alias
Source
HERB_v2
Preferred
No
Name
83931-89-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401004120
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401004120
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))-O-(beta-D-glucopyranosyl-(1->2))-
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))-O-(beta-D-glucopyranosyl-(1->2))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[hexopyranosyl-(1->2)]-[pentopyranosyl-(1->4)]hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[hexopyranosyl-(1->2)]-[pentopyranosyl-(1->4)]hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
83931-89-9DTXSID401004120beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1->4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->6))-O-(beta-D-glucopyranosyl-(1->2))-spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[hexopyranosyl-(1->2)]-[pentopyranosyl-(1->4)]hexopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017115
Tcmid
1879
Pub Chem
158595
Tcmbank
TCMBANKIN009427
Etcm Ingredient
Asparanin D
Itcmdb Generated
ITX-INGREDIENT-426DD93F70BA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3
Mol Wt
1019.185000000001
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)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Mol Log P
-1.242699999999987
In Ch Ikey
FFAHEGKVGQPZOA-UHFFFAOYSA-N
Num Hdonors
11
Drug Likeness
0.114
Num Hacceptors
21
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)OC2C(C(C(C(O2)CO)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)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Herb Alias Names
83931-89-9DTXSID401004120beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1->4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->6))-O-(beta-D-glucopyranosyl-(1->2))-spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[hexopyranosyl-(1->2)]-[pentopyranosyl-(1->4)]hexopyranoside
Molecular Weight
1018.530
Molecular Weight
1019.2 g/mol
Molecular Formula
C50H82O21
Molecular Formula
C50H82O21
Molecular Formula
C50H82O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.114