ITCMDBv1
IngredientID 1096

(25r)-26-(beta-d-glucopyranosyloxy)-22-methoxy-furost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyranoside

C52H86O23

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Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1096
Core Entity Id
4412
Source Entity Count
1
Preferred Name
(25r)-26-(beta-d-glucopyranosyloxy)-22-methoxy-furost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyranoside
Name En
Pubchem Id
100982327
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Formula
C52H86O23
Molecular Weight
1079.2370
Inchikey
AWDBSTMLHQQGTN-CHQJCBNLSA-N
Inchi
InChI=1S/C52H86O23/c1-21(19-67-46-42(63)39(60)35(56)30(17-53)71-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)70-49-45(74-48-44(65)38(59)34(55)23(3)69-48)41(62)37(58)32(73-49)20-68-47-43(64)40(61)36(57)31(18-54)72-47/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,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?/m1/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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Cas Id
Ob Score
Mol Logp
-2.3532
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
16
Drug Likeness
0.0720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25R)-26-(-beta-D-Glucopyranosyloxy)-22-methoxyfurost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glu-copyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25r)-26-(beta-d-glucopyranosyloxy)-22-methoxy-furost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25r)-26-(beta-d-glucopyranosyloxy)-22-methoxy-furost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(25R)-26-(-beta-D-Glucopyranosyloxy)-22-methoxyfurost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glu-copyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004715
Tcmid
8704
Pub Chem
100982327
Etcm Ingredient
(25R)-26-(-beta-D-Glucopyranosyloxy)-22-methoxyfurost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glu-copyranoside
Itcmdb Generated
ITX-INGREDIENT-BEAFFF1A2144

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H86O23/c1-21(19-67-46-42(63)39(60)35(56)30(17-53)71-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)70-49-45(74-48-44(65)38(59)34(55)23(3)69-48)41(62)37(58)32(73-49)20-68-47-43(64)40(61)36(57)31(18-54)72-47/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,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?/m1/s1
Mol Wt
1079.237
Mol Log P
-2.353199999999981
In Ch Ikey
AWDBSTMLHQQGTN-CHQJCBNLSA-N
Num Hdonors
13
Drug Likeness
0.072
Num Hacceptors
23
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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Weight
1080.540
Molecular Formula
C51H84O24
Molecular Formula
C52H86O23
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.067