IngredientID 1186
(25ξ)-solanidan-3beta,23beta-dihydroxy3-o-beta-d-glucopyranosyl(1→2)-[beta-d-xylopy-ranosyl(1→3)]-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
C41H65NO11
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
- 1186
- Core Entity Id
- 4512
- Source Entity Count
- 1
- Preferred Name
- (25ξ)-solanidan-3beta,23beta-dihydroxy3-o-beta-d-glucopyranosyl(1→2)-[beta-d-xylopy-ranosyl(1→3)]-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
- Name En
- Pubchem Id
- 11083181
- Smiles Canonical
- CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C5C(C3C2CC(=O)O1)O5)OC6C(C(C(C(O6)C)OC)OC)OC)C)OC7CCC(C(O7)C)N(C)C
- Molecular Formula
- C41H65NO11
- Molecular Weight
- 747.9670
- Inchikey
- ARPYPRSOQXVUGH-CYSVSBCDSA-N
- Inchi
- InChI=1S/C41H65NO11/c1-10-23-12-11-13-31(52-33-15-14-30(42(5)6)21(3)48-33)20(2)35(44)28-18-26-25-16-24(51-41-40(47-9)39(46-8)36(45-7)22(4)49-41)17-29(25)37-38(53-37)34(26)27(28)19-32(43)50-23/h18,20-27,29-31,33-34,36-41H,10-17,19H2,1-9H3/t20-,21-,22+,23+,24+,25+,26+,27-,29-,30+,31?,33+,34-,36+,37-,38+,39-,40-,41+/m1/s1
- Isomeric Smiles
- CC[C@H]1CCCC([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4[C@@H]5[C@H]([C@H]3[C@@H]2CC(=O)O1)O5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)OC)C)O[C@H]7CC[C@@H]([C@H](O7)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6986
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(25ξ)-solanidan-3beta,23beta-dihydroxy3-o-beta-d-glucopyranosyl(1→2)-[beta-d-xylopy-ranosyl(1→3)]-beta-d-glucopyranosyl(1→4)-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25ξ)-solanidan-3beta,23beta-dihydroxy3-o-beta-d-glucopyranosyl(1→2)-[beta-d-xylopy-ranosyl(1→3)]-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
HBIN004812
Tcmid
20037
Pub Chem
11083181
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H65NO11/c1-10-23-12-11-13-31(52-33-15-14-30(42(5)6)21(3)48-33)20(2)35(44)28-18-26-25-16-24(51-41-40(47-9)39(46-8)36(45-7)22(4)49-41)17-29(25)37-38(53-37)34(26)27(28)19-32(43)50-23/h18,20-27,29-31,33-34,36-41H,10-17,19H2,1-9H3/t20-,21-,22+,23+,24+,25+,26+,27-,29-,30+,31?,33+,34-,36+,37-,38+,39-,40-,41+/m1/s1
Mol Wt
747.967
Mol Log P
4.698600000000006
In Ch Ikey
ARPYPRSOQXVUGH-CYSVSBCDSA-N
Num Hdonors
0
Drug Likeness
0.24
Num Hacceptors
12
Isomeric Smiles
CC[C@H]1CCCC([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4[C@@H]5[C@H]([C@H]3[C@@H]2CC(=O)O1)O5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)OC)C)O[C@H]7CC[C@@H]([C@H](O7)C)N(C)C
Canonical Smiles
CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C5C(C3C2CC(=O)O1)O5)OC6C(C(C(C(O6)C)OC)OC)OC)C)OC7CCC(C(O7)C)N(C)C
Molecular Formula
C41H65NO11
Num Rotatable Bonds
9