ITCMDBv1
IngredientID 1153

(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamno-pyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glucopyranoside

C59H94O27

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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
1153
Core Entity Id
4476
Source Entity Count
1
Preferred Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamno-pyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glucopyranoside
Name En
Pubchem Id
11126072
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)COC(=O)C)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Molecular Formula
C59H94O27
Molecular Weight
1235.3740
Inchikey
CMHDLIJKTBWHGX-RQLYAJHYSA-N
Inchi
InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)78-55)84-56-48(73)44(69)40(65)35(19-61)82-56/h9,22,24-25,28-31,33-57,60-61,63-74H,8,10-21H2,1-7H3/t22-,24-,25-,28-,29+,30-,31-,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-/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)COC(=O)C)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
-2.6354
Num H Donors
14
Num H Acceptors
27
Num Rotatable Bonds
18
Drug Likeness
0.0490
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-methoxyfurosta-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)]-6-O-acetyl--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamno-pyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25s)-26-[(beta-d-glucopyranosyl)oxy]-22alpha-meth-oxyfurosta-5,20(22)-dien-3beta-ylo-alpha-l-rhamno-pyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL526870
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL526870
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-26-[(-beta-D-Glucopyranosyl)oxy]-22-alpha-methoxyfurosta-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)]-6-O-acetyl--beta-D-glucopyranosideCHEMBL526870

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004772
Npass
NPC94188
Tcmid
8701
Pub Chem
11126072
Etcm Ingredient
(25S)-26-[(-beta-D-Glucopyranosyl)oxy]-22-alpha-methoxyfurosta-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)]-6-O-acetyl--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-7DC6EC030FC3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)78-55)84-56-48(73)44(69)40(65)35(19-61)82-56/h9,22,24-25,28-31,33-57,60-61,63-74H,8,10-21H2,1-7H3/t22-,24-,25-,28-,29+,30-,31-,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-/m0/s1
Mol Wt
1235.374000000001
Mol Log P
-2.63539999999999
In Ch Ikey
CMHDLIJKTBWHGX-RQLYAJHYSA-N
Num Hdonors
14
Drug Likeness
0.049
Num Hacceptors
27
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)COC(=O)C)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)COC(=O)C)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL526870
Molecular Weight
1236.580
Molecular Formula
C58H92O28
Molecular Formula
C59H94O27
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.046