Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37002
- Core Entity Id
- 44329
- Source Entity Count
- 1
- Preferred Name
- Yiyeliangwanoside iii
- Name En
- Pubchem Id
- 197445
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC(=O)C)O)OC(=O)C)C)(C)C(=O)O)CO)O)O)O)O
- Molecular Formula
- C57H88O25
- Molecular Weight
- 1173.3060
- Inchikey
- PWDRYGNPXJGTOQ-UFHAFJQVSA-N
- Inchi
- InChI=1S/C57H88O25/c1-24-35(62)39(66)41(68)46(74-24)80-43-37(64)30(22-59)78-49(45(43)81-47-42(69)40(67)36(63)29(21-58)77-47)82-51(72)57-18-16-53(6,50(70)71)20-28(57)27-10-11-33-54(7)14-13-34(52(4,5)32(54)12-15-56(33,9)55(27,8)17-19-57)79-48-44(76-26(3)61)38(65)31(23-73-48)75-25(2)60/h10,24,28-49,58-59,62-69H,11-23H2,1-9H3,(H,70,71)/t24-,28+,29+,30+,31-,32?,33+,34-,35-,36+,37+,38-,39+,40-,41+,42+,43-,44+,45+,46-,47+,48-,49+,53?,54-,55+,56+,57-/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](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)OC(=O)C)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1623
- Num H Donors
- 11
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yiyeliangwanoside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yiyeliangwanoside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yiyeliangwanoside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yiyeliangwanoside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
141039-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
141039-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-alpha(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid-28-O-(alpha-L-ramnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-alpha(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid-28-O-(alpha-L-ramnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-((2,4-di-O-acetyl-alpha-L-arabinopyranosyl)oxy)-, 28-(O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester, (3beta,20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-((2,4-di-O-acetyl-alpha-L-arabinopyranosyl)oxy)-, 28-(O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester, (3beta,20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
141039-75-03-O-alpha(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid-28-O-(alpha-L-ramnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) esterOlean-12-ene-28,29-dioic acid, 3-((2,4-di-O-acetyl-alpha-L-arabinopyranosyl)oxy)-, 28-(O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester, (3beta,20alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048638
Npass
NPC26297
Tcmid
22900
Pub Chem
197445
Tcmbank
TCMBANKIN047252
Etcm Ingredient
Yiyeliangwanoside III
Itcmdb Generated
ITX-INGREDIENT-3EAF1EBF8D3F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H88O25/c1-24-35(62)39(66)41(68)46(74-24)80-43-37(64)30(22-59)78-49(45(43)81-47-42(69)40(67)36(63)29(21-58)77-47)82-51(72)57-18-16-53(6,50(70)71)20-28(57)27-10-11-33-54(7)14-13-34(52(4,5)32(54)12-15-56(33,9)55(27,8)17-19-57)79-48-44(76-26(3)61)38(65)31(23-73-48)75-25(2)60/h10,24,28-49,58-59,62-69H,11-23H2,1-9H3,(H,70,71)/t24-,28+,29+,30+,31-,32?,33+,34-,35-,36+,37+,38-,39+,40-,41+,42+,43-,44+,45+,46-,47+,48-,49+,53?,54-,55+,56+,57-/m0/s1
Mol Wt
1173.306
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC(=O)C)O)OC(=O)C)C)(C)C(=O)O)CO)O)O)O)O
Mol Log P
-0.1622999999999835
In Ch Ikey
PWDRYGNPXJGTOQ-UFHAFJQVSA-N
Mol2 Path
/TCM_database/2007_3d_all/22916.mol2
Reference
216
Num Hdonors
11
Drug Likeness
0.049
Num Hacceptors
24
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)OC(=O)C)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC(=O)C)O)OC(=O)C)C)(C)C(=O)O)CO)O)O)O)O
Herb Alias Names
141039-75-03-O-alpha(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid-28-O-(alpha-L-ramnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) esterOlean-12-ene-28,29-dioic acid, 3-((2,4-di-O-acetyl-alpha-L-arabinopyranosyl)oxy)-, 28-(O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester, (3beta,20alpha)-
Molecular Weight
1172.560
Molecular Weight
1173.3 g/mol
Molecular Formula
C57H88O25
Molecular Formula
C57H88O25
Molecular Formula
C57H88O25
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.049