Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16811
- Core Entity Id
- 21854
- Source Entity Count
- 1
- Preferred Name
- Desacyl jegosaponin
- Name En
- Pubchem Id
- 6325062
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(C9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
- Molecular Formula
- C54H88O25
- Molecular Weight
- 1137.2730
- Inchikey
- RYALPQKRBGXULF-HQNDSBKBSA-N
- Inchi
- InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)78-40-34(64)31(61)24(18-56)74-47(40)76-38-37(67)39(44(70)71)77-48(41(38)79-46-36(66)33(63)30(60)23(17-55)73-46)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57)27(58)16-53(21,52)8/h9,20,22-43,45-48,55-69H,10-19H2,1-8H3,(H,70,71)/t20-,22?,23+,24+,25-,26+,27+,28?,29?,30?,31-,32+,33-,34-,35+,36?,37?,38-,39-,40?,41?,42?,43-,45-,46?,47?,48?,51?,52?,53+,54?/m0/s1
- Isomeric Smiles
- C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](OC2O[C@H]3C([C@H](OC(C3OC4C([C@H](C([C@H](O4)CO)O)O)O)OC5CCC6([C@H](C5(C)C)CCC7([C@@H]6CC=C8[C@]7(C[C@H](C9(C8CC(C([C@@H]9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5296
- Num H Donors
- 16
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desacyl jegosaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desacyl jegosaponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desacyl jegosaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desacyl jegosaponin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023444
Npass
NPC238512
Tcmid
30870
Pub Chem
6325062
Tcmbank
TCMBANKIN040043
Etcm Ingredient
Desacyl jegosaponin
Itcmdb Generated
ITX-INGREDIENT-1E88D0BA0706
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)78-40-34(64)31(61)24(18-56)74-47(40)76-38-37(67)39(44(70)71)77-48(41(38)79-46-36(66)33(63)30(60)23(17-55)73-46)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57)27(58)16-53(21,52)8/h9,20,22-43,45-48,55-69H,10-19H2,1-8H3,(H,70,71)/t20-,22?,23+,24+,25-,26+,27+,28?,29?,30?,31-,32+,33-,34-,35+,36?,37?,38-,39-,40?,41?,42?,43-,45-,46?,47?,48?,51?,52?,53+,54?/m0/s1
Mol Wt
1137.273
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(C9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Mol Log P
-3.529599999999987
In Ch Ikey
RYALPQKRBGXULF-HQNDSBKBSA-N
Mol2 Path
/TCM_database/2003_3d_all/2196.mol2
Reference
712
Num Hdonors
16
Drug Likeness
0.067
Num Hacceptors
24
Isomeric Smiles
C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](OC2O[C@H]3C([C@H](OC(C3OC4C([C@H](C([C@H](O4)CO)O)O)O)OC5CCC6([C@H](C5(C)C)CCC7([C@@H]6CC=C8[C@]7(C[C@H](C9(C8CC(C([C@@H]9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(C9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Molecular Weight
1136.560
Molecular Formula
C54H88O25
Molecular Formula
C54H88O25
Molecular Formula
C54H88O25
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.067