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
- 11714
- Core Entity Id
- 16189
- Source Entity Count
- 1
- Preferred Name
- Astersaponin
- Name En
- Pubchem Id
- 44583916
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5=O)C)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)[O-])C)C)C(C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O.[Na+]
- Molecular Formula
- C57H91NaO27S
- Molecular Weight
- 1263.3850
- Inchikey
- MCIMMTVTCQEXGB-WHNUBKQJSA-M
- Inchi
- InChI=1S/C57H92O27S.Na/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50;/h14,21-26,28-30,32-37,39-54,59-61,63-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-;/m1./s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@@H]5[C@H]([C@@H](O[C@@H](C5=O)C)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)[O-])C)C)[C@@](C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O.[Na+]
- Cas Id
- Ob Score
- Mol Logp
- -4.3909
- Num H Donors
- 11
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Astersaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astersaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
astersaponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL504074
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504074
Role
alias
Source
HERB_v2
Preferred
No
Name
asterosaponin-1
Role
alias
Source
HERB_v2
Preferred
No
Name
asterosaponin-1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL504074asterosaponin-1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017189
Tcmid
23392
Pub Chem
44583916
Tcmbank
TCMBANKIN009228
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H92O27S.Na/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50;/h14,21-26,28-30,32-37,39-54,59-61,63-70H,11-13,15-20H2,1-10H3,(H,71,72,73);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-;/m1./s1
Mol Wt
1263.384999999999
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5=O)C)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)[O-])C)C)C(C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O.[Na+]
Mol Log P
-4.390900000000007
In Ch Ikey
MCIMMTVTCQEXGB-WHNUBKQJSA-M
Num Hdonors
11
Drug Likeness
0.028
Num Hacceptors
27
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@@H]5[C@H]([C@@H](O[C@@H](C5=O)C)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)[O-])C)C)[C@@](C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O.[Na+]
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5=O)C)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)[O-])C)C)C(C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O.[Na+]
Herb Alias Names
asterosaponin-1CHEMBL504074
Molecular Formula
C57H91NaO27S
Molecular Formula
C57H91NaO27S
Num Rotatable Bonds
17