ITCMDBv1
IngredientID 1315

26-o-beta-d-glucopyranosyl-(25s)-3beta,5beta,6alpha,22ξ,26-pentahydroxyl-5beta-furostane 3-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside

C45H76O20

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1315
Core Entity Id
4654
Source Entity Count
1
Preferred Name
26-o-beta-d-glucopyranosyl-(25s)-3beta,5beta,6alpha,22ξ,26-pentahydroxyl-5beta-furostane 3-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside
Name En
Pubchem Id
101269302
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC(C5(C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C45H76O20
Molecular Weight
937.0830
Inchikey
RGLLBXHETZPXDB-DXGPFTFASA-N
Inchi
InChI=1S/C45H76O20/c1-18(17-59-39-35(54)33(52)31(50)26(15-46)62-39)6-11-45(58)19(2)29-25(65-45)13-24-22-12-28(48)44(57)14-21(7-10-43(44,5)23(22)8-9-42(24,29)4)61-41-37(56)34(53)38(27(16-47)63-41)64-40-36(55)32(51)30(49)20(3)60-40/h18-41,46-58H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42-,43+,44+,45?/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]3C[C@@H]([C@]5([C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)O)O)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.6659
Num H Donors
13
Num H Acceptors
20
Num Rotatable Bonds
12
Drug Likeness
0.0890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
26-O--beta-D-Glucopyranosyl-(25S)-3-beta,5-beta,6-alpha,22ξ,26-pentahydroxyl-5-beta-furostane 3-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl-(25s)-3beta,5beta,6alpha,22ξ,26-pentahydroxyl-5beta-furostane 3-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl-(25s)-3beta,5beta,6alpha,22ξ,26-pentahydroxyl-5beta-furostane 3-o-alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

26-O--beta-D-Glucopyranosyl-(25S)-3-beta,5-beta,6-alpha,22ξ,26-pentahydroxyl-5-beta-furostane 3-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004968
Tcmid
8709
Pub Chem
101269302
Etcm Ingredient
26-O--beta-D-Glucopyranosyl-(25S)-3-beta,5-beta,6-alpha,22ξ,26-pentahydroxyl-5-beta-furostane 3-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-13243FDF3D2E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H76O20/c1-18(17-59-39-35(54)33(52)31(50)26(15-46)62-39)6-11-45(58)19(2)29-25(65-45)13-24-22-12-28(48)44(57)14-21(7-10-43(44,5)23(22)8-9-42(24,29)4)61-41-37(56)34(53)38(27(16-47)63-41)64-40-36(55)32(51)30(49)20(3)60-40/h18-41,46-58H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42-,43+,44+,45?/m0/s1
Mol Wt
937.0830000000005
Mol Log P
-2.665899999999986
In Ch Ikey
RGLLBXHETZPXDB-DXGPFTFASA-N
Num Hdonors
13
Drug Likeness
0.089
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)O)O)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC(C5(C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
936.490
Molecular Formula
C45H76O20
Molecular Formula
C45H76O20
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.089