IngredientID 1411

28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopy-ranosyl ester of 3-o-[beta-d-xylopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→4)][alpha-l-rham-nopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabi-nopyranosyl-hederagenin

C76H124O40

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1411
Core Entity Id: 4760
Source Entity Count: 1
Preferred Name: 28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopy-ranosyl ester of 3-o-[beta-d-xylopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→4)][alpha-l-rham-nopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabi-nopyranosyl-hederagenin
Name En
Pubchem Id: 25087720
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(CO4)O)O)O)O)O)CO)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)CO)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O
Molecular Formula: C76H124O40
Molecular Weight: 1677.7880
Inchikey: RJOAIWBTHLIPGM-PMIKCLQVSA-N
Inchi: InChI=1S/C76H124O40/c1-27-40(83)46(89)52(95)64(104-27)114-60-56(99)68(108-35(22-79)58(60)112-65-54(97)49(92)57(34(21-78)107-65)111-63-50(93)42(85)31(81)23-101-63)113-59-41(84)28(2)105-67(55(59)98)115-61-43(86)32(82)24-102-69(61)110-39-12-13-72(5)37(73(39,6)26-80)11-14-75(8)38(72)10-9-29-30-19-71(3,4)15-17-76(30,18-16-74(29,75)7)70(100)116-66-53(96)48(91)45(88)36(109-66)25-103-62-51(94)47(90)44(87)33(20-77)106-62/h9,27-28,30-69,77-99H,10-26H2,1-8H3/t27-,28-,30?,31+,32-,33+,34+,35+,36+,37?,38?,39?,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,72?,73-,74+,75?,76?/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6OC7CCC8(C([C@]7(C)CO)CCC9(C8CC=C1[C@]9(CCC2(C1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -8.4327
Num H Donors: 23
Num H Acceptors: 40
Num Rotatable Bonds: 21
Drug Likeness: 0.0290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopy-ranosyl ester of 3-o-[beta-d-xylopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→4)][alpha-l-rham-nopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabi-nopyranosyl-hederagenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Role

preferred

Source

itcmdb_public

Preferred

Yes

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005074

Tcmid

256888642

Pub Chem

25087720

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C76H124O40/c1-27-40(83)46(89)52(95)64(104-27)114-60-56(99)68(108-35(22-79)58(60)112-65-54(97)49(92)57(34(21-78)107-65)111-63-50(93)42(85)31(81)23-101-63)113-59-41(84)28(2)105-67(55(59)98)115-61-43(86)32(82)24-102-69(61)110-39-12-13-72(5)37(73(39,6)26-80)11-14-75(8)38(72)10-9-29-30-19-71(3,4)15-17-76(30,18-16-74(29,75)7)70(100)116-66-53(96)48(91)45(88)36(109-66)25-103-62-51(94)47(90)44(87)33(20-77)106-62/h9,27-28,30-69,77-99H,10-26H2,1-8H3/t27-,28-,30?,31+,32-,33+,34+,35+,36+,37?,38?,39?,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,72?,73-,74+,75?,76?/m0/s1

Mol Wt

1677.788

Mol Log P

-8.432700000000048

In Ch Ikey

RJOAIWBTHLIPGM-PMIKCLQVSA-N

Num Hdonors

Drug Likeness

0.029

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6OC7CCC8(C([C@]7(C)CO)CCC9(C8CC=C1[C@]9(CCC2(C1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(CO4)O)O)O)O)O)CO)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)CO)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O

Molecular Formula

C76H124O40

Num Rotatable Bonds