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
- 33536
- Core Entity Id
- 40469
- Source Entity Count
- 1
- Preferred Name
- Solanigroside c
- Name En
- Pubchem Id
- 16083118
- Smiles Canonical
- CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
- Molecular Formula
- C51H82O26
- Molecular Weight
- 1111.1910
- Inchikey
- CEOFBCAKZKYATO-CXLACSAPSA-N
- Inchi
- InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.4412
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solanigroside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Solanigroside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Solanigroside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Solanigroside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solanigroside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
905914-27-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
905914-27-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509104
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509104
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
905914-27-4CHEMBL509104
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044281
Npass
NPC22861
Tcmid
32738
Sym Map
SMIT26843
Pub Chem
16083118
Tcmbank
TCMBANKIN033064
Itcmdb Generated
ITX-INGREDIENT-11DFEABD8EFC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1
Mol Wt
1111.191000000001
Smiles
CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
Mol Log P
-5.441199999999991
Version
v2
In Ch Ikey
CEOFBCAKZKYATO-CXLACSAPSA-N
Suppress
0
Num Hdonors
15
Drug Likeness
0.064
Num Hacceptors
26
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
Canonical Smiles
CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
Herb Alias Names
CHEMBL509104905914-27-4
Molecular Weight
1111.2 g/mol
Molecular Formula
C51H82O26
Molecular Formula
C51H82O26
Num Rotatable Bonds
12