ITCMDBv1
IngredientID 4164

3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopy-ranosyl-(1→3)]-beta-d-glucopyranosyl)oxy]pregna-5,16-dien-20-one

C45H70O20

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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
4164
Core Entity Id
7815
Source Entity Count
1
Preferred Name
3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopy-ranosyl-(1→3)]-beta-d-glucopyranosyl)oxy]pregna-5,16-dien-20-one
Name En
Pubchem Id
11115684
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
Molecular Formula
C45H70O20
Molecular Weight
931.0350
Inchikey
RHIHSDUDMFNGPU-LHIOEKOVSA-N
Inchi
InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46-47,49-57H,7,9-16H2,1-5H3/t18-,19-,21-,22-,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]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.2126
Num H Donors
11
Num H Acceptors
20
Num Rotatable Bonds
11
Drug Likeness
0.0980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopy-ranosyl-(1→3)]-beta-d-glucopyranosyl)oxy]pregna-5,16-dien-20-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopy-ranosyl-(1→3)]-beta-d-glucopyranosyl)oxy]pregna-5,16-dien-20-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL507977
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507977
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL507977

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008285
Npass
NPC250415
Tcmid
18704
Pub Chem
11115684

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46-47,49-57H,7,9-16H2,1-5H3/t18-,19-,21-,22-,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
931.0350000000011
Mol Log P
-2.212599999999991
In Ch Ikey
RHIHSDUDMFNGPU-LHIOEKOVSA-N
Num Hdonors
11
Drug Likeness
0.098
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL507977
Molecular Formula
C45H70O20
Num Rotatable Bonds
11