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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37003
- Core Entity Id
- 44330
- Source Entity Count
- 1
- Preferred Name
- Yiyeliangwenoside ix
- Name En
- Pubchem Id
- 11968317
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)OC9C(C(C(CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
- Molecular Formula
- C55H86O24
- Molecular Weight
- 1131.2690
- Inchikey
- UQBKHFGUBMNISG-ZJEWWKCWSA-N
- Inchi
- InChI=1S/C55H86O24/c1-22-34(58)37(61)41(65)48(73-22)78-44-28(19-56)75-46(43(67)39(44)63)71-21-30-35(59)38(62)42(66)49(76-30)79-45(68)26-18-52(5,50(69)70)17-25-24(26)11-15-54(7)27(25)9-10-32-53(6)14-13-33(51(3,4)31(53)12-16-55(32,54)8)77-47-40(64)36(60)29(20-72-47)74-23(2)57/h9,22,24-26,28-44,46-49,56,58-67H,10-21H2,1-8H3,(H,69,70)/t22-,24?,25?,26?,28+,29-,30+,31?,32?,33?,34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,46+,47-,48-,49-,52?,53?,54?,55?/m0/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)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8772
- Num H Donors
- 12
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yiyeliangwenoside IX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yiyeliangwenoside ix
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yiyeliangwenoside ix
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yiyeliangwenoside ix
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048639
Npass
NPC258267
Tcmid
22901
Pub Chem
11968317
Tcmbank
TCMBANKIN036441
Etcm Ingredient
Yiyeliangwenoside IX
Itcmdb Generated
ITX-INGREDIENT-14047B9A0375
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H86O24/c1-22-34(58)37(61)41(65)48(73-22)78-44-28(19-56)75-46(43(67)39(44)63)71-21-30-35(59)38(62)42(66)49(76-30)79-45(68)26-18-52(5,50(69)70)17-25-24(26)11-15-54(7)27(25)9-10-32-53(6)14-13-33(51(3,4)31(53)12-16-55(32,54)8)77-47-40(64)36(60)29(20-72-47)74-23(2)57/h9,22,24-26,28-44,46-49,56,58-67H,10-21H2,1-8H3,(H,69,70)/t22-,24?,25?,26?,28+,29-,30+,31?,32?,33?,34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,46+,47-,48-,49-,52?,53?,54?,55?/m0/s1
Mol Wt
1131.269
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)OC9C(C(C(CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Mol Log P
-0.8771999999999849
In Ch Ikey
UQBKHFGUBMNISG-ZJEWWKCWSA-N
Num Hdonors
12
Drug Likeness
0.064
Num Hacceptors
23
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)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)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)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)OC9C(C(C(CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Molecular Weight
1128.570
Molecular Formula
C56H88O23
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.220
Quantitative Estimate Of Drug Likeness（Qed）
0.068