ITCMDBv1
IngredientID 1154

(25s)-26-[(beta-d-glucopyranosyl)oxy]furosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyrano-side

C57H92O26

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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
1154
Core Entity Id
4477
Source Entity Count
1
Preferred Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]furosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyrano-side
Name En
Pubchem Id
10887699
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Molecular Formula
C57H92O26
Molecular Weight
1193.3370
Inchikey
MZIWGWDBQYWPJI-DAKBSOPESA-N
Inchi
InChI=1S/C57H92O26/c1-21(20-73-51-44(69)41(66)37(62)32(17-58)78-51)7-10-30-22(2)35-31(77-30)16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,35)6)76-55-50(83-52-45(70)40(65)36(61)23(3)74-52)49(39(64)34(19-60)80-55)82-53-47(72)43(68)48(24(4)75-53)81-54-46(71)42(67)38(63)33(18-59)79-54/h8,21,23-24,26-29,31-55,58-72H,7,9-20H2,1-6H3/t21-,23-,24-,26-,27+,28-,29-,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-/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]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-3.2062
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
17
Drug Likeness
0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25S)-26-[(-beta-D-Glucopyranosyl)oxy]furosta-5,20(22)-dien-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]furosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]furosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL445998
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL445998
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-26-[(-beta-D-Glucopyranosyl)oxy]furosta-5,20(22)-dien-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranosideCHEMBL445998

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004773
Npass
NPC282489
Tcmid
8687
Pub Chem
10887699
Etcm Ingredient
(25S)-26-[(-beta-D-Glucopyranosyl)oxy]furosta-5,20(22)-dien-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-1C6233B8DBF1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C57H92O26/c1-21(20-73-51-44(69)41(66)37(62)32(17-58)78-51)7-10-30-22(2)35-31(77-30)16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,35)6)76-55-50(83-52-45(70)40(65)36(61)23(3)74-52)49(39(64)34(19-60)80-55)82-53-47(72)43(68)48(24(4)75-53)81-54-46(71)42(67)38(63)33(18-59)79-54/h8,21,23-24,26-29,31-55,58-72H,7,9-20H2,1-6H3/t21-,23-,24-,26-,27+,28-,29-,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-/m0/s1
Mol Wt
1193.337000000001
Mol Log P
-3.20619999999999
In Ch Ikey
MZIWGWDBQYWPJI-DAKBSOPESA-N
Num Hdonors
15
Drug Likeness
0.064
Num Hacceptors
26
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL445998
Molecular Weight
1192.590
Molecular Formula
C57H92O26
Molecular Formula
C57H92O26
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.064