IngredientID 4956

3-O-β-D-Glucopyranosyl hederagenin 28-O-β-D-glucopyranosyl ester

C53H86O22

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4956
Core Entity Id: 8701
Source Entity Count: 1
Preferred Name: 3-o-beta-d-glucopyranosyl-hederagenin-28-o-beta-d-glucopyranosyl ester
Name En: 3-O-β-D-Glucopyranosyl hederagenin 28-O-β-D-glucopyranosyl ester
Pubchem Id: 3084573
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O
Molecular Formula: C53H86O22
Molecular Weight: 1075.2490
Inchikey: GFPLPBCJRRNZHM-AYFSCGOGSA-N
Inchi: InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25?,26-,27+,28+,29?,30?,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/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](CO[C@H]2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.3962
Num H Donors: 13
Num H Acceptors: 22
Num Rotatable Bonds: 11
Drug Likeness: 0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-o-beta-d-glucopyranosyl-hederagenin-28-o-beta-d-glucopyranosyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-beta-d-glucopyranosyl-hederagenin-28-o-beta-d-glucopyranosyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009221

Npass

NPC95164

Tcmid

39346

Pub Chem

3084573

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25?,26-,27+,28+,29?,30?,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

Mol Wt

1075.249000000001

Mol Log P

-1.39619999999999

In Ch Ikey

GFPLPBCJRRNZHM-AYFSCGOGSA-N

Num Hdonors

Drug Likeness

0.064

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](CO[C@H]2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O

Molecular Formula

C53H86O22

Num Rotatable Bonds