IngredientID 7830
6-o-alpha-l-(2''-o-,3''-o-,4''-o-tribenzoyl)rhamno-pyranosylcatalpol
C42H44O17
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
- 7830
- Core Entity Id
- 11878
- Source Entity Count
- 1
- Preferred Name
- 6-o-alpha-l-(2''-o-,3''-o-,4''-o-tribenzoyl)rhamno-pyranosylcatalpol
- Name En
- Pubchem Id
- 101059209
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
- Molecular Formula
- C42H44O17
- Molecular Weight
- 820.7970
- Inchikey
- DMUQJQXIWVWRRY-AULLHZBDSA-N
- Inchi
- InChI=1S/C42H44O17/c1-21-31(54-36(48)22-11-5-2-6-12-22)33(55-37(49)23-13-7-3-8-14-23)34(56-38(50)24-15-9-4-10-16-24)41(52-21)57-32-25-17-18-51-39(27(25)42(20-44)35(32)59-42)58-40-30(47)29(46)28(45)26(19-43)53-40/h2-18,21,25-35,39-41,43-47H,19-20H2,1H3/t21-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,39-,40-,41-,42+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
- Cas Id
- Ob Score
- Mol Logp
- 0.8556
- Num H Donors
- 5
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-alpha-l-(2''-o-,3''-o-,4''-o-tribenzoyl)rhamno-pyranosylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-alpha-l-(2''-o-,3''-o-,4''-o-tribenzoyl)rhamno-pyranosylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012621
Tcmid
21528
Pub Chem
101059209
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H44O17/c1-21-31(54-36(48)22-11-5-2-6-12-22)33(55-37(49)23-13-7-3-8-14-23)34(56-38(50)24-15-9-4-10-16-24)41(52-21)57-32-25-17-18-51-39(27(25)42(20-44)35(32)59-42)58-40-30(47)29(46)28(45)26(19-43)53-40/h2-18,21,25-35,39-41,43-47H,19-20H2,1H3/t21-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,39-,40-,41-,42+/m0/s1
Mol Wt
820.7970000000003
Mol Log P
0.8556000000000044
In Ch Ikey
DMUQJQXIWVWRRY-AULLHZBDSA-N
Num Hdonors
5
Drug Likeness
0.097
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
Canonical Smiles
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
Molecular Formula
C42H44O17
Num Rotatable Bonds
12