ITCMDBv1
IngredientID 901

(24r,25s)-26-[(0-beta-d-glucopyranosyl-(1→4)-0-)5-d-glucopyranosyl-(1→2)-0-[beta-d-gkicopyranosyl-(1→6)]-beta-d-glucopyranosyl)oxy] ergost-5-en-3beta-ylo-beta-d-glucopyranos yl-(1→4)-0-beta-d-glucopyranosyl-(1→2)-beta-dglucopyranoside

C70H118O37

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
901
Core Entity Id
4196
Source Entity Count
1
Preferred Name
(24r,25s)-26-[(0-beta-d-glucopyranosyl-(1→4)-0-)5-d-glucopyranosyl-(1→2)-0-[beta-d-gkicopyranosyl-(1→6)]-beta-d-glucopyranosyl)oxy] ergost-5-en-3beta-ylo-beta-d-glucopyranos yl-(1→4)-0-beta-d-glucopyranosyl-(1→2)-beta-dglucopyranoside
Name En
Pubchem Id
16203400
Smiles Canonical
CC(CCC(C)C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5CCC6C5(CCC7C6CC=C8C7(CCC(C8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C
Molecular Formula
C70H118O37
Molecular Weight
1551.6770
Inchikey
DADCTORALTXQBZ-KIVYAYRESA-N
Inchi
InChI=1S/C70H118O37/c1-25(27(3)23-94-67-60(50(86)45(81)40(103-67)24-95-62-53(89)46(82)41(77)34(17-71)97-62)106-65-56(92)51(87)58(38(21-75)101-65)104-63-54(90)47(83)42(78)35(18-72)98-63)6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-68-61(49(85)44(80)37(20-74)100-68)107-66-57(93)52(88)59(39(22-76)102-66)105-64-55(91)48(84)43(79)36(19-73)99-64/h8,25-27,29-68,71-93H,6-7,9-24H2,1-5H3/t25-,26-,27-,29+,30+,31-,32+,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-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69+,70-/m1/s1
Isomeric Smiles
C[C@H](CC[C@@H](C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C
Cas Id
Ob Score
Mol Logp
-8.6235
Num H Donors
23
Num H Acceptors
37
Num Rotatable Bonds
27
Drug Likeness
0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(24r,25s)-26-[(0-beta-d-glucopyranosyl-(1→4)-0-)5-d-glucopyranosyl-(1→2)-0-[beta-d-gkicopyranosyl-(1→6)]-beta-d-glucopyranosyl)oxy] ergost-5-en-3beta-ylo-beta-d-glucopyranos yl-(1→4)-0-beta-d-glucopyranosyl-(1→2)-beta-dglucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24r,25s)-26-[(0-beta-d-glucopyranosyl-(1→4)-0-)5-d-glucopyranosyl-(1→2)-0-[beta-d-gkicopyranosyl-(1→6)]-beta-d-glucopyranosyl)oxy] ergost-5-en-3beta-ylo-beta-d-glucopyranos yl-(1→4)-0-beta-d-glucopyranosyl-(1→2)-beta-dglucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004495
Npass
NPC101100
Tcmid
42039
Pub Chem
16203400

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C70H118O37/c1-25(27(3)23-94-67-60(50(86)45(81)40(103-67)24-95-62-53(89)46(82)41(77)34(17-71)97-62)106-65-56(92)51(87)58(38(21-75)101-65)104-63-54(90)47(83)42(78)35(18-72)98-63)6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-68-61(49(85)44(80)37(20-74)100-68)107-66-57(93)52(88)59(39(22-76)102-66)105-64-55(91)48(84)43(79)36(19-73)99-64/h8,25-27,29-68,71-93H,6-7,9-24H2,1-5H3/t25-,26-,27-,29+,30+,31-,32+,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-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69+,70-/m1/s1
Mol Wt
1551.677000000001
Mol Log P
-8.62350000000006
In Ch Ikey
DADCTORALTXQBZ-KIVYAYRESA-N
Num Hdonors
23
Drug Likeness
0.034
Num Hacceptors
37
Isomeric Smiles
C[C@H](CC[C@@H](C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C
Canonical Smiles
CC(CCC(C)C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5CCC6C5(CCC7C6CC=C8C7(CCC(C8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C
Molecular Formula
C70H118O37
Num Rotatable Bonds
27