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
- 37004
- Core Entity Id
- 44331
- Source Entity Count
- 1
- Preferred Name
- Yiyeliangwenoside x
- Name En
- Pubchem Id
- 11968318
- 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)O)O)OC(=O)C)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
- Molecular Formula
- C55H86O24
- Molecular Weight
- 1131.2690
- Inchikey
- QTNKRNZTUGCGBF-WOLFRLFZSA-N
- Inchi
- InChI=1S/C55H86O24/c1-22-34(59)37(62)40(65)47(73-22)78-43-29(19-56)75-46(42(67)39(43)64)72-21-30-36(61)38(63)41(66)48(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)77-49-44(74-23(2)57)35(60)28(58)20-71-49/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](C2O)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)O)O)OC(=O)C)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 X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yiyeliangwenoside x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yiyeliangwenoside x
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yiyeliangwenoside x
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048640
Npass
NPC102030
Tcmid
22902
Pub Chem
11968318
Tcmbank
TCMBANKIN018894
Etcm Ingredient
Yiyeliangwenoside X
Itcmdb Generated
ITX-INGREDIENT-61513E4B4D8D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H86O24/c1-22-34(59)37(62)40(65)47(73-22)78-43-29(19-56)75-46(42(67)39(43)64)72-21-30-36(61)38(63)41(66)48(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)77-49-44(74-23(2)57)35(60)28(58)20-71-49/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)O)O)OC(=O)C)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Mol Log P
-0.8771999999999849
In Ch Ikey
QTNKRNZTUGCGBF-WOLFRLFZSA-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](C2O)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)O)O)OC(=O)C)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)O)O)OC(=O)C)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)
0.327
Quantitative Estimate Of Drug Likeness（Qed）
0.068