IngredientID 33533

Solanidine-3-o-alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→4)-beta-d-glucopyrano-side

C45H73NO15

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33533
Core Entity Id: 40466
Source Entity Count: 1
Preferred Name: Solanidine-3-o-alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→4)-beta-d-glucopyrano-side
Name En
Pubchem Id: 21550631
Smiles Canonical: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C
Molecular Formula: C45H73NO15
Molecular Weight: 868.0710
Inchikey: CPKIYKGSARPOLT-VMJUEINDSA-N
Inchi: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(35(52)33(50)30(18-48)59-43)61-41-38(55)36(53)39(21(3)56-41)60-42-37(54)34(51)32(49)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21+,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]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)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)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C
Cas Id
Ob Score: 17.7680
Mol Logp: 0.1552
Num H Donors: 9
Num H Acceptors: 16
Num Rotatable Bonds: 8
Drug Likeness: 0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Solanidine 3-o-alpha-l-rhamnopyranosyl(1→2)-[beta-d-glucopyranosyl(1→4)]-beta-d-glucopyrano-side

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Solanidine 3-o-alpha-l-rhamnopyranosyl-(1-2)-[beta-d-glucopyranosyl-(1-4)]-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Solanidine 3-o-alpha-l-rhamnopyranosyl(1→2)-[beta-d-glucopyranosyl(1→4)]-beta-d-glucopyrano-sideSolanidine 3-o-alpha-l-rhamnopyranosyl-(1-2)-[beta-d-glucopyranosyl-(1-4)]-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044275HBIN044276HBIN044277HBIN044278

Tcmid

200412004334178

Tcmsp

MOL009597

Sym Map

SMIT10707SMIT17746

Pub Chem

21550631

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(35(52)33(50)30(18-48)59-43)61-41-38(55)36(53)39(21(3)56-41)60-42-37(54)34(51)32(49)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21+,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

868.0710000000005

Mol Log P

0.1552000000000071

In Ch Ikey

CPKIYKGSARPOLT-VMJUEINDSA-N

Ob Score

17.768

Num Hdonors

Drug Likeness

0.148

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)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)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C

Canonical Smiles

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C

Molecular Formula

C45H73NO15

Num Rotatable Bonds