IngredientID 37659
11alpha,16beta,23,28-tetrahydroxyolean-12-en-3beta-yl-[beta-d-glucopyranosyl-(1→2)]-[beta-d-glucopyra-nosyl-(1→3)]-beta-d-fucopyranoside
C48H80O19
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
- 37659
- Core Entity Id
- 57558
- Source Entity Count
- 1
- Preferred Name
- 11alpha,16beta,23,28-tetrahydroxyolean-12-en-3beta-yl-[beta-d-glucopyranosyl-(1→2)]-[beta-d-glucopyra-nosyl-(1→3)]-beta-d-fucopyranoside
- Name En
- Pubchem Id
- 101942757
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C48H80O19
- Molecular Weight
- 961.1490
- Inchikey
- GDRYZAWSKFMLSN-PYNVPCOGSA-N
- Inchi
- InChI=1S/C48H80O19/c1-21-30(55)37(66-40-35(60)33(58)31(56)25(17-49)63-40)38(67-41-36(61)34(59)32(57)26(18-50)64-41)42(62-21)65-29-9-10-44(4)27(45(29,5)19-51)8-11-46(6)39(44)24(53)14-22-23-15-43(2,3)12-13-48(23,20-52)28(54)16-47(22,46)7/h14,21,23-42,49-61H,8-13,15-20H2,1-7H3/t21-,23-,24?,25-,26-,27-,28?,29?,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C(C=C5[C@]4(CC([C@@]6([C@@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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
- -1.4445
- Num H Donors
- 13
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11alpha,16beta,23,28-tetrahydroxyolean-12-en-3beta-yl-[beta-d-glucopyranosyl-(1→2)]-[beta-d-glucopyra-nosyl-(1→3)]-beta-d-fucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11alpha,16beta,23,28-tetrahydroxyolean-12-en-3beta-yl-[beta-d-glucopyranosyl-(1→2)]-[beta-d-glucopyra-nosyl-(1→3)]-beta-d-fucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000342
Tcmid
21126
Pub Chem
101942757
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H80O19/c1-21-30(55)37(66-40-35(60)33(58)31(56)25(17-49)63-40)38(67-41-36(61)34(59)32(57)26(18-50)64-41)42(62-21)65-29-9-10-44(4)27(45(29,5)19-51)8-11-46(6)39(44)24(53)14-22-23-15-43(2,3)12-13-48(23,20-52)28(54)16-47(22,46)7/h14,21,23-42,49-61H,8-13,15-20H2,1-7H3/t21-,23-,24?,25-,26-,27-,28?,29?,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
Mol Wt
961.1490000000009
Mol Log P
-1.44449999999999
In Ch Ikey
GDRYZAWSKFMLSN-PYNVPCOGSA-N
Num Hdonors
13
Drug Likeness
0.088
Num Hacceptors
19
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C(C=C5[C@]4(CC([C@@]6([C@@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C48H80O19
Num Rotatable Bonds
10