ITCMDBv1
IngredientID 1152

(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glu-copyranoside

C58H96O27

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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
1152
Core Entity Id
4475
Source Entity Count
1
Preferred Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glu-copyranoside
Name En
Pubchem Id
11094424
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
Molecular Formula
C58H96O27
Molecular Weight
1225.3790
Inchikey
SYSUVSWAEOKAPR-MZVWYRGJSA-N
Inchi
InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27-,28+,29-,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+/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Cas Id
Ob Score
Mol Logp
-3.5014
Num H Donors
15
Num H Acceptors
27
Num Rotatable Bonds
18
Drug Likeness
0.0590
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]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rha mnopyranosyl-(1->3)]-6-O-acetyl--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glu-copyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glu-copyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL444732
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444732
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-26-[(-beta-D-Glucopyranosyl)oxy]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rha mnopyranosyl-(1->3)]-6-O-acetyl--beta-D-glucopyranosideCHEMBL444732

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004770
Npass
NPC103935
Tcmid
87028703
Pub Chem
11094424
Etcm Ingredient
(25S)-26-[(-beta-D-Glucopyranosyl)oxy]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rha mnopyranosyl-(1->3)]-6-O-acetyl--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-65F1C7E96100

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27-,28+,29-,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+/m0/s1
Mol Wt
1225.379000000001
Mol Log P
-3.501399999999986
In Ch Ikey
SYSUVSWAEOKAPR-MZVWYRGJSA-N
Num Hdonors
15
Drug Likeness
0.059
Num Hacceptors
27
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
Herb Alias Names
CHEMBL444732
Molecular Weight
1266.620
Molecular Formula
C60H98O28
Molecular Formula
C58H96O27
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.045