IngredientID 4877
3-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glu-curonopyranosyl]oleanolicacid
C42H66O13
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
- 4877
- Core Entity Id
- 8612
- Source Entity Count
- 1
- Preferred Name
- 3-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glu-curonopyranosyl]oleanolicacid
- Name En
- Pubchem Id
- 100955405
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
- Molecular Formula
- C42H66O13
- Molecular Weight
- 778.9770
- Inchikey
- XBVOZSJFNAJUFL-XMLWIDNOSA-N
- Inchi
- InChI=1S/C42H66O13/c1-20-26(43)27(44)29(46)34(52-20)54-31-28(45)30(47)35(55-32(31)33(48)49)53-25-12-13-39(6)23(38(25,4)5)11-14-41(8)24(39)10-9-21-22-19-37(2,3)15-17-42(22,36(50)51)18-16-40(21,41)7/h9,20,22-32,34-35,43-47H,10-19H2,1-8H3,(H,48,49)(H,50,51)/t20-,22-,23-,24+,25-,26-,27+,28+,29+,30+,31-,32-,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]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0019
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glu-curonopyranosyl]oleanolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glu-curonopyranosyl]oleanolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009117
Tcmid
18711
Pub Chem
100955405
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O13/c1-20-26(43)27(44)29(46)34(52-20)54-31-28(45)30(47)35(55-32(31)33(48)49)53-25-12-13-39(6)23(38(25,4)5)11-14-41(8)24(39)10-9-21-22-19-37(2,3)15-17-42(22,36(50)51)18-16-40(21,41)7/h9,20,22-32,34-35,43-47H,10-19H2,1-8H3,(H,48,49)(H,50,51)/t20-,22-,23-,24+,25-,26-,27+,28+,29+,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
Mol Wt
778.9770000000005
Mol Log P
4.001900000000006
In Ch Ikey
XBVOZSJFNAJUFL-XMLWIDNOSA-N
Num Hdonors
7
Drug Likeness
0.15
Num Hacceptors
11
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]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
Molecular Formula
C42H66O13
Num Rotatable Bonds
6