ID: ALA463114

Max Phase: Preclinical

Molecular Formula: C19H22O5

Molecular Weight: 330.38

Molecule Type: Small molecule

Representations

Synonyms (1): Horiolide
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@H]3[C@@H]1CC(=O)[C@H]2[C@H]3C(C)=O

Standard InChI:  InChI=1S/C19H22O5/c1-7(2)9-4-10-15-11-6-13(22)17(16(10)12(21)5-9)14(8(3)20)18(11)24-19(15)23/h9-11,14-18H,1,4-6H2,2-3H3/t9-,10+,11+,14+,15-,16+,17-,18-/m0/s1

Standard InChI Key:  ASARKQYWKHIYKN-LUIMYRKPSA-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: 330.38

Molecular Weight (Monoisotopic): 330.1467

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 77.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: 2.08

References

1. Radhika P, Subba Rao PV, Anjaneyulu V, Asolkar RN, Laatsch H..  (2002)  Horiolide, a novel norditerpenoid from Indian ocean soft coral of the genus Sinularia.,  65  (5): [PMID:12027754] [10.1021/np010528x]

Source

Source(1):

• Scientific Literature