IngredientID 4946
3-o-[beta-d-glucopyranosyl(1→3)-beta-d-6-o-meth-yl-glucoronopyranosyl]-3beta,15alpha,23-trihydroxy-olean-12-en-16-one
C43H68O15
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
- 4946
- Core Entity Id
- 8690
- Source Entity Count
- 1
- Preferred Name
- 3-o-[beta-d-glucopyranosyl(1→3)-beta-d-6-o-meth-yl-glucoronopyranosyl]-3beta,15alpha,23-trihydroxy-olean-12-en-16-one
- Name En
- Pubchem Id
- 6325259
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C
- Molecular Formula
- C43H68O15
- Molecular Weight
- 825.0020
- Inchikey
- DEVDQAGODVUVCR-VHQQBVMPSA-N
- Inchi
- InChI=1S/C43H68O15/c1-38(2)15-16-39(3)21(17-38)20-9-10-24-40(4)13-12-25(41(5,19-45)23(40)11-14-42(24,6)43(20,7)34(52)33(39)51)56-37-30(50)31(29(49)32(58-37)35(53)54-8)57-36-28(48)27(47)26(46)22(18-44)55-36/h9,21-32,34,36-37,44-50,52H,10-19H2,1-8H3/t21?,22-,23?,24?,25?,26-,27+,28-,29+,30-,31+,32+,34+,36+,37-,39+,40+,41+,42-,43+/m1/s1
- Isomeric Smiles
- C[C@]12CCC([C@@](C1CC[C@@]3(C2CC=C4[C@]3([C@H](C(=O)[C@@]5(C4CC(CC5)(C)C)C)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1202
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-[beta-d-glucopyranosyl(1→3)-beta-d-6-o-meth-yl-glucoronopyranosyl]-3beta,15alpha,23-trihydroxy-olean-12-en-16-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl(1→3)-beta-d-6-o-meth-yl-glucoronopyranosyl]-3beta,15alpha,23-trihydroxy-olean-12-en-16-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009190
Tcmid
8682
Pub Chem
6325259
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H68O15/c1-38(2)15-16-39(3)21(17-38)20-9-10-24-40(4)13-12-25(41(5,19-45)23(40)11-14-42(24,6)43(20,7)34(52)33(39)51)56-37-30(50)31(29(49)32(58-37)35(53)54-8)57-36-28(48)27(47)26(46)22(18-44)55-36/h9,21-32,34,36-37,44-50,52H,10-19H2,1-8H3/t21?,22-,23?,24?,25?,26-,27+,28-,29+,30-,31+,32+,34+,36+,37-,39+,40+,41+,42-,43+/m1/s1
Mol Wt
825.0020000000007
Mol Log P
1.120200000000004
In Ch Ikey
DEVDQAGODVUVCR-VHQQBVMPSA-N
Num Hdonors
8
Drug Likeness
0.102
Num Hacceptors
15
Isomeric Smiles
C[C@]12CCC([C@@](C1CC[C@@]3(C2CC=C4[C@]3([C@H](C(=O)[C@@]5(C4CC(CC5)(C)C)C)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C
Molecular Formula
C43H68O15
Num Rotatable Bonds
7