ITCMDBv1
IngredientID 4347

3-epi-oleanolicacid-28-o-alpha-l-rhamnopyranos-yl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside

C48H78O17

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4347
Core Entity Id
8019
Source Entity Count
1
Preferred Name
3-epi-oleanolicacid-28-o-alpha-l-rhamnopyranos-yl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id
101181704
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C48H78O17
Molecular Weight
927.1350
Inchikey
QDUNASUIHMLOJM-IDNDDEQJSA-N
Inchi
InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24+,25+,26+,27+,28-,29?,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40-,41+,45+,46-,47-,48+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CCC(C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
1.1681
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.1210
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-Epi-oleanolic acid-28-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glu-copyranosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epi-oleanolicacid-28-o-alpha-l-rhamnopyranos-yl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epi-oleanolicacid-28-o-alpha-l-rhamnopyranos-yl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-Epi-oleanolic acid-28-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glu-copyranosyl-(1->6)--beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008493
Tcmid
6980
Pub Chem
101181704
Etcm Ingredient
3-Epi-oleanolic acid-28-O--alpha-L-rhamnopyranosyl-(1->4)--beta-D-glu-copyranosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5C2F6303E970

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24+,25+,26+,27+,28-,29?,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40-,41+,45+,46-,47-,48+/m1/s1
Mol Wt
927.1350000000001
Mol Log P
1.168100000000007
In Ch Ikey
QDUNASUIHMLOJM-IDNDDEQJSA-N
Num Hdonors
10
Drug Likeness
0.121
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CCC(C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Weight
928.500
Molecular Formula
C47H76O18
Molecular Formula
C48H78O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.114