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
- 24339
- Core Entity Id
- 30242
- Source Entity Count
- 1
- Preferred Name
- Lejeuneapinguisanolide
- Name En
- Pubchem Id
- 101020990
- Smiles Canonical
- CC1CCC2(C1(C3OC(=O)C(C2C)(O3)CCO)C)C
- Molecular Formula
- C15H24O4
- Molecular Weight
- 268.3530
- Inchikey
- WZUZIHVELVXQBH-JXKDEVGASA-N
- Inchi
- InChI=1S/C15H24O4/c1-9-5-6-13(3)10(2)15(7-8-16)11(17)18-12(19-15)14(9,13)4/h9-10,12,16H,5-8H2,1-4H3/t9-,10+,12+,13+,14-,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@]1([C@H]3OC(=O)[C@@]([C@H]2C)(O3)CCO)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0993
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lejeuneapinguisanolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lejeuneapinguisanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lejeuneapinguisanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lejeuneapinguisanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032861
Tcmid
12604
Pub Chem
101020990
Tcmbank
TCMBANKIN039704
Etcm Ingredient
Lejeuneapinguisanolide
Itcmdb Generated
ITX-INGREDIENT-4C01C5FB0649
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O4/c1-9-5-6-13(3)10(2)15(7-8-16)11(17)18-12(19-15)14(9,13)4/h9-10,12,16H,5-8H2,1-4H3/t9-,10+,12+,13+,14-,15-/m1/s1
Mol Wt
268.353
Smiles
CC1CCC2(C1(C3OC(=O)C(C2C)(O3)CCO)C)C
Mol Log P
2.0993
In Ch Ikey
WZUZIHVELVXQBH-JXKDEVGASA-N
Mol2 Path
/TCM_database/2007_3d_all/12609.mol2
Reference
3909
Num Hdonors
1
Drug Likeness
0.779
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@]1([C@H]3OC(=O)[C@@]([C@H]2C)(O3)CCO)C)C
Canonical Smiles
CC1CCC2(C1(C3OC(=O)C(C2C)(O3)CCO)C)C
Molecular Weight
268.170
Molecular Weight
268.35 g/mol
Molecular Formula
C15H24O4
Molecular Formula
C15H24O4
Molecular Formula
C15H24O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.779