Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25261
- Core Entity Id
- 31271
- Source Entity Count
- 1
- Preferred Name
- Lyoniol a
- Name En
- Pubchem Id
- 161699
- Smiles Canonical
- CC(=O)OC1C(C2(C(C3C(C2(C)C)O3)C(C4C15CC(CC4)C(C5)(C)O)(C)O)O)O
- Molecular Formula
- C22H34O7
- Molecular Weight
- 410.5070
- Inchikey
- ASDPUXKPNOGLSZ-CRRNJOFASA-N
- Inchi
- InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,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]5[C@H]4O5)(C)C)O)(C)O)[C@](C3)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7555
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lyoniol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lyoniol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lyoniol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lyoniol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL463954
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463954
Role
alias
Source
itcmdb_public
Preferred
No
Name
lyoniatoxin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL463954lyoniatoxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034017
Tcmid
13239
Tcm Id
20349232802632
Pub Chem
16169944584061
Tcmbank
TCMBANKIN004510
Etcm Ingredient
Lyoniol A
Itcmdb Generated
ITX-INGREDIENT-B36B0B36C876
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1
Mol Wt
410.5070000000002
Smiles
CC(=O)OC1C(C2(C(C3C(C2(C)C)O3)C(C4C15CC(CC4)C(C5)(C)O)(C)O)O)O
Mol Log P
0.7554999999999996
In Ch Ikey
ASDPUXKPNOGLSZ-CRRNJOFASA-N
Num Hdonors
4
Drug Likeness
0.372
Num Hacceptors
7
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]5[C@H]4O5)(C)C)O)(C)O)[C@](C3)(C)O)O
Canonical Smiles
CC(=O)OC1C(C23CC(CCC2C(C4C1(C(C5C4O5)(C)C)O)(C)O)C(C3)(C)O)O
Herb Alias Names
CHEMBL463954
Molecular Weight
410.230
Molecular Weight
410.5 g/mol
Molecular Formula
C22H34O7
Molecular Formula
C22H34O7
Molecular Formula
C22H34O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.197
Quantitative Estimate Of Drug Likeness（Qed）
0.372