IngredientID 4193
3beta-o-beta-d-glucopyranosyl-(1→4)-alpha-l-arabino-pyranosylhederagenin 28-o-alpha-l-rhamnopy-ranosyl ester
C47H76O17
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4193
- Core Entity Id
- 7848
- Source Entity Count
- 1
- Preferred Name
- 3beta-o-beta-d-glucopyranosyl-(1→4)-alpha-l-arabino-pyranosylhederagenin 28-o-alpha-l-rhamnopy-ranosyl ester
- Name En
- Pubchem Id
- 101682281
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)OC8C(C(CO8)(CO)O)O)O)O)O
- Molecular Formula
- C47H76O17
- Molecular Weight
- 913.1080
- Inchikey
- PEKCUEUJMTVWNM-APQLEVBNSA-N
- Inchi
- InChI=1S/C47H76O17/c1-23-30(51)32(53)33(54)37(60-23)64-35-34(63-39-36(55)47(58,21-50)22-59-39)31(52)26(19-48)61-38(35)62-29-11-12-42(4)27(43(29,5)20-49)10-13-45(7)28(42)9-8-24-25-18-41(2,3)14-16-46(25,40(56)57)17-15-44(24,45)6/h8,23,25-39,48-55,58H,9-22H2,1-7H3,(H,56,57)/t23-,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,42-,43-,44+,45+,46-,47+/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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3469
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-o-beta-d-glucopyranosyl-(1→4)-alpha-l-arabino-pyranosylhederagenin 28-o-alpha-l-rhamnopy-ranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-o-beta-d-glucopyranosyl-(1→4)-alpha-l-arabino-pyranosylhederagenin 28-o-alpha-l-rhamnopy-ranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008312
Tcmid
8605
Pub Chem
101682281
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H76O17/c1-23-30(51)32(53)33(54)37(60-23)64-35-34(63-39-36(55)47(58,21-50)22-59-39)31(52)26(19-48)61-38(35)62-29-11-12-42(4)27(43(29,5)20-49)10-13-45(7)28(42)9-8-24-25-18-41(2,3)14-16-46(25,40(56)57)17-15-44(24,45)6/h8,23,25-39,48-55,58H,9-22H2,1-7H3,(H,56,57)/t23-,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,42-,43-,44+,45+,46-,47+/m0/s1
Mol Wt
913.1080000000005
Mol Log P
1.346900000000006
In Ch Ikey
PEKCUEUJMTVWNM-APQLEVBNSA-N
Num Hdonors
10
Drug Likeness
0.109
Num Hacceptors
16
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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)OC8C(C(CO8)(CO)O)O)O)O)O
Molecular Formula
C47H76O17
Num Rotatable Bonds
10