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
- 37005
- Core Entity Id
- 44332
- Source Entity Count
- 1
- Preferred Name
- Yiyeliangwenoside xi
- Name En
- Pubchem Id
- 11968319
- 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)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
- Molecular Formula
- C53H84O23
- Molecular Weight
- 1089.2320
- Inchikey
- JASPVPWUWJRTLQ-PZJPLSOHSA-N
- Inchi
- InChI=1S/C53H84O23/c1-21-32(56)35(59)39(63)46(71-21)75-42-27(18-54)72-44(41(65)37(42)61)70-20-28-34(58)36(60)40(64)47(73-28)76-43(66)24-17-50(4,48(67)68)16-23-22(24)10-14-52(6)25(23)8-9-30-51(5)13-12-31(49(2,3)29(51)11-15-53(30,52)7)74-45-38(62)33(57)26(55)19-69-45/h8,21-24,26-42,44-47,54-65H,9-20H2,1-7H3,(H,67,68)/t21-,22?,23?,24?,26+,27+,28+,29?,30?,31?,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,44+,45-,46-,47-,50?,51?,52?,53?/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)O)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4480
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yiyeliangwenoside XI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yiyeliangwenoside xi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yiyeliangwenoside xi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yiyeliangwenoside xi
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048641
Npass
NPC146243
Tcmid
22903
Pub Chem
11968319
Tcmbank
TCMBANKIN021958
Etcm Ingredient
Yiyeliangwenoside XI
Itcmdb Generated
ITX-INGREDIENT-B61ABD798251
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H84O23/c1-21-32(56)35(59)39(63)46(71-21)75-42-27(18-54)72-44(41(65)37(42)61)70-20-28-34(58)36(60)40(64)47(73-28)76-43(66)24-17-50(4,48(67)68)16-23-22(24)10-14-52(6)25(23)8-9-30-51(5)13-12-31(49(2,3)29(51)11-15-53(30,52)7)74-45-38(62)33(57)26(55)19-69-45/h8,21-24,26-42,44-47,54-65H,9-20H2,1-7H3,(H,67,68)/t21-,22?,23?,24?,26+,27+,28+,29?,30?,31?,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,44+,45-,46-,47-,50?,51?,52?,53?/m0/s1
Mol Wt
1089.232
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)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Mol Log P
-1.447999999999986
In Ch Ikey
JASPVPWUWJRTLQ-PZJPLSOHSA-N
Num Hdonors
13
Drug Likeness
0.064
Num Hacceptors
22
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)O)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)O)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Molecular Weight
1086.560
Molecular Formula
C54H86O22
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.069