IngredientID 3922
3beta,16alpha,23,28-tetrahydroxyolean-11,13(18)-dien-30-oicacid 3-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside
C48H76O20
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
- 3922
- Core Entity Id
- 7546
- Source Entity Count
- 1
- Preferred Name
- 3beta,16alpha,23,28-tetrahydroxyolean-11,13(18)-dien-30-oicacid 3-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside
- Name En
- Pubchem Id
- 101082657
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C48H76O20
- Molecular Weight
- 973.1160
- Inchikey
- JABXAGIYFFXHDD-NCUODTLJSA-N
- Inchi
- InChI=1S/C48H76O20/c1-21-30(54)37(67-41-38(34(58)32(56)25(18-50)65-41)68-39-35(59)33(57)31(55)24(17-49)64-39)36(60)40(63-21)66-29-10-11-44(3)26(45(29,4)19-51)9-12-46(5)27(44)8-7-22-23-15-43(2,42(61)62)13-14-48(23,20-52)28(53)16-47(22,46)6/h7-8,21,24-41,49-60H,9-20H2,1-6H3,(H,61,62)/t21-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45+,46-,47-,48-/m1/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]3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4305
- Num H Donors
- 13
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,16alpha,23,28-tetrahydroxyolean-11,13(18)-dien-30-oicacid 3-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,16alpha,23,28-tetrahydroxyolean-11,13(18)-dien-30-oicacid 3-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008026
Tcmid
21125
Pub Chem
101082657
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O20/c1-21-30(54)37(67-41-38(34(58)32(56)25(18-50)65-41)68-39-35(59)33(57)31(55)24(17-49)64-39)36(60)40(63-21)66-29-10-11-44(3)26(45(29,4)19-51)9-12-46(5)27(44)8-7-22-23-15-43(2,42(61)62)13-14-48(23,20-52)28(53)16-47(22,46)6/h7-8,21,24-41,49-60H,9-20H2,1-6H3,(H,61,62)/t21-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45+,46-,47-,48-/m1/s1
Mol Wt
973.1160000000009
Mol Log P
-1.43049999999999
In Ch Ikey
JABXAGIYFFXHDD-NCUODTLJSA-N
Num Hdonors
13
Drug Likeness
0.106
Num Hacceptors
19
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]3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C48H76O20
Num Rotatable Bonds
11