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
- 25263
- Core Entity Id
- 31273
- Source Entity Count
- 1
- Preferred Name
- Lyoniol d
- Name En
- Pubchem Id
- 101316992
- Smiles Canonical
- CC(=O)OC1C(C23CC(CCC2C(C4C1(C(C(C4O)O)(C)C)O)(C)O)C(C3)(C)O)O
- Molecular Formula
- C22H36O8
- Molecular Weight
- 428.5220
- Inchikey
- GGKQYJVHMKHZMF-ZLVALDHDSA-N
- Inchi
- InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(24)15(25)18(2,3)22(14,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,19-,20-,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)[C@](C3)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2901
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lyoniol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lyoniol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lyoniol d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034019
Npass
NPC58909
Tcmid
13241
Pub Chem
101316992
Tcmbank
TCMBANKIN048695
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(24)15(25)18(2,3)22(14,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,19-,20-,21-,22+/m1/s1
Mol Wt
428.5220000000002
Smiles
CC(=O)OC1C(C23CC(CCC2C(C4C1(C(C(C4O)O)(C)C)O)(C)O)C(C3)(C)O)O
Mol Log P
-0.2900999999999994
In Ch Ikey
GGKQYJVHMKHZMF-ZLVALDHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/13248.mol2
Reference
660
Num Hdonors
6
Drug Likeness
0.312
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)[C@](C3)(C)O)O
Canonical Smiles
CC(=O)OC1C(C23CC(CCC2C(C4C1(C(C(C4O)O)(C)C)O)(C)O)C(C3)(C)O)O
Molecular Weight
428.5 g/mol
Molecular Formula
C22H36O8
Molecular Formula
C22H36O8
Num Rotatable Bonds
1