ITCMDBv1
IngredientID 1104

(25r,26r)-17alpha-hydroxy-26-methoxyspirost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyra-noside

C46H74O19

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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
1104
Core Entity Id
4420
Source Entity Count
1
Preferred Name
(25r,26r)-17alpha-hydroxy-26-methoxyspirost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyra-noside
Name En
Pubchem Id
100982328
Smiles Canonical
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1OC
Molecular Formula
C46H74O19
Molecular Weight
931.0790
Inchikey
BGDHXICFTCVVBV-YMVHVVDSSA-N
Inchi
InChI=1S/C46H74O19/c1-19-9-14-45(65-39(19)57-6)21(3)46(56)29(64-45)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,46)5)60-42-38(63-41-37(55)33(51)30(48)20(2)59-41)35(53)32(50)28(62-42)18-58-40-36(54)34(52)31(49)27(17-47)61-40/h7,19-21,23-42,47-56H,8-18H2,1-6H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42-,43+,44+,45+,46-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[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)O[C@H]1OC
Cas Id
Ob Score
Mol Logp
-0.6985
Num H Donors
10
Num H Acceptors
19
Num Rotatable Bonds
9
Drug Likeness
0.1280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25R,26R)-17-alpha-Hydroxy-26-methoxyspirost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glucopy-ranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25r,26r)-17alpha-hydroxy-26-methoxyspirost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25r,26r)-17alpha-hydroxy-26-methoxyspirost-5-en-3beta-yl-o-alpha-l-rhamnopyranosyl-(1→2)-o-[beta-d-glucopyranosyl-(1→6)]-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(25R,26R)-17-alpha-Hydroxy-26-methoxyspirost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glucopy-ranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004722
Tcmid
10457
Pub Chem
100982328
Etcm Ingredient
(25R,26R)-17-alpha-Hydroxy-26-methoxyspirost-5-en-3-beta-yl-O--alpha-L-rhamnopyranosyl-(1->2)-O-[-beta-D-glucopyranosyl-(1->6)]--beta-D-glucopy-ranoside
Itcmdb Generated
ITX-INGREDIENT-D5F369DB8827

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H74O19/c1-19-9-14-45(65-39(19)57-6)21(3)46(56)29(64-45)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,46)5)60-42-38(63-41-37(55)33(51)30(48)20(2)59-41)35(53)32(50)28(62-42)18-58-40-36(54)34(52)31(49)27(17-47)61-40/h7,19-21,23-42,47-56H,8-18H2,1-6H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42-,43+,44+,45+,46-/m1/s1
Mol Wt
931.0790000000009
Mol Log P
-0.698499999999991
In Ch Ikey
BGDHXICFTCVVBV-YMVHVVDSSA-N
Num Hdonors
10
Drug Likeness
0.128
Num Hacceptors
19
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[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)O[C@H]1OC
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1OC
Molecular Weight
930.480
Molecular Formula
C46H74O19
Molecular Formula
C46H74O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.128