ITCMDBv1
IngredientID 625

(23s,25r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]lanost-8-en-23,26-olide

C65H104O33

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
625
Core Entity Id
3888
Source Entity Count
1
Preferred Name
(23s,25r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]lanost-8-en-23,26-olide
Name En
Pubchem Id
101215407
Smiles Canonical
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Molecular Formula
C65H104O33
Molecular Weight
1413.5140
Inchikey
YMUZEIXOJKTBFW-AKNJPTDBSA-N
Inchi
InChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,8-23H2,1-7H3/t24-,25-,26+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Cas Id
Ob Score
Mol Logp
-5.8608
Num H Donors
18
Num H Acceptors
33
Num Rotatable Bonds
17
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(23s,25r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]lanost-8-en-23,26-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23s,25r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glu-copyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]lanost-8-en-23,26-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004164
Npass
NPC196181
Tcmid
7132
Pub Chem
101215407

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,8-23H2,1-7H3/t24-,25-,26+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+/m1/s1
Mol Wt
1413.514000000001
Mol Log P
-5.860800000000004
In Ch Ikey
YMUZEIXOJKTBFW-AKNJPTDBSA-N
Num Hdonors
18
Drug Likeness
0.048
Num Hacceptors
33
Isomeric Smiles
C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Canonical Smiles
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
Molecular Formula
C65H104O33
Num Rotatable Bonds
17