ID: ALA1095460

Max Phase: Preclinical

Molecular Formula: C15H18O5

Molecular Weight: 278.30

Molecule Type: Small molecule

Representations

Synonyms (1): Leptosphaerin F
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H]1C[C@H](O)[C@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O

Standard InChI:  InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1

Standard InChI Key:  NFHLHXVIHBGFKO-PSURCNCJSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 278.30

Molecular Weight (Monoisotopic): 278.1154

AlogP: 1.10

#Rotatable Bonds: 0

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa:

CX LogP: 1.46

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 2.58

References

1. Lin J, Liu S, Sun B, Niu S, Li E, Liu X, Che Y..  (2010)  Polyketides from the ascomycete fungus Leptosphaeria sp.,  73  (5): [PMID:20408555] [10.1021/np1000335]

Source

Source(1):

• Scientific Literature