ITCMDBv1
IngredientID 1310

26-o-beta-d-glucopyranosyl-(25r)-3beta,22ξ,26-tri-hydroxyl-5alpha-furostane 3-o-beta-chacotrioside

C51H86O22

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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
1310
Core Entity Id
4648
Source Entity Count
1
Preferred Name
26-o-beta-d-glucopyranosyl-(25r)-3beta,22ξ,26-tri-hydroxyl-5alpha-furostane 3-o-beta-chacotrioside
Name En
Pubchem Id
101269301
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)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)O
Molecular Formula
C51H86O22
Molecular Weight
1051.2270
Inchikey
GHSUIFMSMQVPPS-DXMYRHJOSA-N
Inchi
InChI=1S/C51H86O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h20-48,52-64H,7-19H2,1-6H3/t20-,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-,46+,47+,48-,49+,50+,51?/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[C@@H]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@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)O
Cas Id
Ob Score
Mol Logp
-1.8998
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
14
Drug Likeness
0.0850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
26-O--beta-D-Glucopyranosyl-(25R)-3-beta,22ξ,26-trihydroxyl-5-alpha-furo-stane 3-O--beta-chacotrioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl-(25r)-3beta,22ξ,26-tri-hydroxyl-5alpha-furostane 3-o-beta-chacotrioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-o-beta-d-glucopyranosyl-(25r)-3beta,22ξ,26-tri-hydroxyl-5alpha-furostane 3-o-beta-chacotrioside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

26-O--beta-D-Glucopyranosyl-(25R)-3-beta,22ξ,26-trihydroxyl-5-alpha-furo-stane 3-O--beta-chacotrioside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004963
Tcmid
8741
Pub Chem
101269301
Etcm Ingredient
26-O--beta-D-Glucopyranosyl-(25R)-3-beta,22ξ,26-trihydroxyl-5-alpha-furo-stane 3-O--beta-chacotrioside
Itcmdb Generated
ITX-INGREDIENT-F0633C332307

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H86O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h20-48,52-64H,7-19H2,1-6H3/t20-,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-,46+,47+,48-,49+,50+,51?/m1/s1
Mol Wt
1051.227000000001
Mol Log P
-1.899799999999984
In Ch Ikey
GHSUIFMSMQVPPS-DXMYRHJOSA-N
Num Hdonors
13
Drug Likeness
0.085
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]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@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)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)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)O
Molecular Weight
1050.560
Molecular Formula
C51H86O22
Molecular Formula
C51H86O22
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.085