ID: ALA1915268

Max Phase: Preclinical

Molecular Formula: C15H22O4

Molecular Weight: 266.34

Molecule Type: Small molecule

Representations

Synonyms (1): Strobilactone A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O

Standard InChI:  InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11+,14+,15+/m1/s1

Standard InChI Key:  ITJIJDWFGMAIKB-PKIAMQTDSA-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: 266.34

Molecular Weight (Monoisotopic): 266.1518

AlogP: 1.41

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.45

CX Basic pKa:

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: 3.30

References

1. Cohen E, Koch L, Thu KM, Rahamim Y, Aluma Y, Ilan M, Yarden O, Carmeli S..  (2011)  Novel terpenoids of the fungus Aspergillus insuetus isolated from the Mediterranean sponge Psammocinia sp. collected along the coast of Israel.,  19  (22): [PMID:21676619] [10.1016/j.bmc.2011.05.045]

2. Taleghani A, Emami SA, Tayarani-Najaran Z..  (2020)  Artemisia: a promising plant for the treatment of cancer.,  28  (1): [PMID:31784199] [10.1016/j.bmc.2019.115180]

Source

Source(1):

• Scientific Literature