IngredientID 4834
3-o-alpha-l-arabinopyranosylhederagenin 28-o-alpha-l-rhamnopyranosyl ester
C41H66O12
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
- 4834
- Core Entity Id
- 8566
- Source Entity Count
- 1
- Preferred Name
- 3-o-alpha-l-arabinopyranosylhederagenin 28-o-alpha-l-rhamnopyranosyl ester
- Name En
- Pubchem Id
- 102465720
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(CO7)O)O)O)O)O
- Molecular Formula
- C41H66O12
- Molecular Weight
- 750.9670
- Inchikey
- XRAOSDJJKHKKPY-LLJOFIFVSA-N
- Inchi
- InChI=1S/C41H66O12/c1-21-28(44)30(46)32(53-33-31(47)29(45)24(43)19-50-33)34(51-21)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5211
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-alpha-l-arabinopyranosylhederagenin 28-o-alpha-l-rhamnopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-l-arabinopyranosylhederagenin 28-o-alpha-l-rhamnopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009072
Tcmid
1572
Pub Chem
102465720
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H66O12/c1-21-28(44)30(46)32(53-33-31(47)29(45)24(43)19-50-33)34(51-21)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Mol Wt
750.9670000000007
Mol Log P
3.521100000000006
In Ch Ikey
XRAOSDJJKHKKPY-LLJOFIFVSA-N
Num Hdonors
7
Drug Likeness
0.155
Num Hacceptors
11
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(CO7)O)O)O)O)O
Molecular Formula
C41H66O12
Num Rotatable Bonds
6