IngredientID 1185
(25ξ)-solanidan-3beta,23beta-dihydroxy 3-o-beta-d-glu-copyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
C45H75NO17
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1185
- Core Entity Id
- 4511
- Source Entity Count
- 1
- Preferred Name
- (25ξ)-solanidan-3beta,23beta-dihydroxy 3-o-beta-d-glu-copyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
- Name En
- Pubchem Id
- 21573771
- Smiles Canonical
- CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O
- Molecular Formula
- C45H75NO17
- Molecular Weight
- 902.0850
- Inchikey
- VYSUKOOPHJTTRQ-TUVIAQITSA-N
- Inchi
- InChI=1S/C45H75NO17/c1-18-11-26(50)31-19(2)30-25(46(31)14-18)13-24-22-6-5-20-12-21(7-9-44(20,3)23(22)8-10-45(24,30)4)58-41-38(57)36(55)39(29(17-49)61-41)62-43-40(35(54)33(52)28(16-48)60-43)63-42-37(56)34(53)32(51)27(15-47)59-42/h18-43,47-57H,5-17H2,1-4H3/t18?,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-,44-,45-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)N9[C@@H]1[C@H](CC(C9)C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8217
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(25ξ)-solanidan-3beta,23beta-dihydroxy 3-o-beta-d-glu-copyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25ξ)-solanidan-3beta,23beta-dihydroxy 3-o-beta-d-glu-copyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004811
Tcmid
20036
Pub Chem
21573771
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H75NO17/c1-18-11-26(50)31-19(2)30-25(46(31)14-18)13-24-22-6-5-20-12-21(7-9-44(20,3)23(22)8-10-45(24,30)4)58-41-38(57)36(55)39(29(17-49)61-41)62-43-40(35(54)33(52)28(16-48)60-43)63-42-37(56)34(53)32(51)27(15-47)59-42/h18-43,47-57H,5-17H2,1-4H3/t18?,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-,44-,45-/m0/s1
Mol Wt
902.0850000000005
Mol Log P
-1.821699999999986
In Ch Ikey
VYSUKOOPHJTTRQ-TUVIAQITSA-N
Num Hdonors
11
Drug Likeness
0.114
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)N9[C@@H]1[C@H](CC(C9)C)O
Canonical Smiles
CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O
Molecular Formula
C45H75NO17
Num Rotatable Bonds
9