Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25291
- Core Entity Id
- 31303
- Source Entity Count
- 1
- Preferred Name
- Lysimachoside
- Name En
- Pubchem Id
- 11968712
- Smiles Canonical
- CCCC1OCC23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O1)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)CO
- Molecular Formula
- C56H92O22
- Molecular Weight
- 1117.3300
- Inchikey
- FKLRDBRYPIFFIT-QWUSXAAJSA-N
- Inchi
- InChI=1S/C56H92O22/c1-8-9-36-71-25-56-17-16-52(4,24-59)18-27(56)26-10-11-33-53(5)14-13-34(51(2,3)32(53)12-15-54(33,6)55(26,7)19-35(56)75-36)76-49-45(78-48-44(68)41(65)38(62)29(20-57)72-48)40(64)31(23-70-49)74-50-46(42(66)39(63)30(21-58)73-50)77-47-43(67)37(61)28(60)22-69-47/h10,27-50,57-68H,8-9,11-25H2,1-7H3/t27?,28-,29-,30-,31+,32?,33?,34+,35+,36?,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55?,56-/m1/s1
- Isomeric Smiles
- CCCC1OC[C@]23CC[C@](CC2C4=CCC5[C@]6(CC[C@@H](C(C6CC[C@]5(C4(C[C@@H]3O1)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.1521
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lysimachoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lysimachoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lysimachoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lysimachoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lysimachoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034050
Npass
NPC96354
Tcmid
13256
Sym Map
SMIT16382
Pub Chem
11968712
Tcmbank
TCMBANKIN018177
Etcm Ingredient
Lysimachoside
Itcmdb Generated
ITX-INGREDIENT-F871AF84E165
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C56H92O22/c1-8-9-36-71-25-56-17-16-52(4,24-59)18-27(56)26-10-11-33-53(5)14-13-34(51(2,3)32(53)12-15-54(33,6)55(26,7)19-35(56)75-36)76-49-45(78-48-44(68)41(65)38(62)29(20-57)72-48)40(64)31(23-70-49)74-50-46(42(66)39(63)30(21-58)73-50)77-47-43(67)37(61)28(60)22-69-47/h10,27-50,57-68H,8-9,11-25H2,1-7H3/t27?,28-,29-,30-,31+,32?,33?,34+,35+,36?,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55?,56-/m1/s1
Mol Wt
1117.330000000001
Smiles
CCCC1OCC23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O1)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)CO
Mol Log P
-0.152099999999989
Version
v1,v2
In Ch Ikey
FKLRDBRYPIFFIT-QWUSXAAJSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.084
Num Hacceptors
22
Isomeric Smiles
CCCC1OC[C@]23CC[C@](CC2C4=CCC5[C@]6(CC[C@@H](C(C6CC[C@]5(C4(C[C@@H]3O1)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)CO
Canonical Smiles
CCCC1OCC23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O1)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)CO
Molecular Weight
1116.610
Molecular Formula
C56H92O22
Molecular Formula
C56H92O22
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.084