ID: ALA508283

Max Phase: Preclinical

Molecular Formula: C15H16O2

Molecular Weight: 228.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O

Standard InChI:  InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3

Standard InChI Key:  GREWJSSEUGRGIT-UHFFFAOYSA-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: 228.29

Molecular Weight (Monoisotopic): 228.1150

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 1.36

References

1. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O..  (2008)  Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships.,  43  (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023]

2. Zhang Y, Liu YB, Li Y, Ma SG, Li L, Qu J, Zhang D, Chen XG, Jiang JD, Yu SS..  (2013)  Sesquiterpenes and alkaloids from the roots of Alangium chinense.,  76  (6): [PMID:23734721] [10.1021/np4000747]

3. Al Muqarrabun LM, Ahmat N..  (2015)  Medicinal uses, phytochemistry and pharmacology of family Sterculiaceae: a review.,  92  [PMID:25599949] [10.1016/j.ejmech.2015.01.026]

4. Hairani R, Mongkol R, Chavasiri W..  (2016)  Allyl and prenyl ethers of mansonone G, new potential semisynthetic antibacterial agents.,  26  (21): [PMID:27680587] [10.1016/j.bmcl.2016.09.044]

5. Raffa D, Maggio B, Raimondi MV, Plescia F, Daidone G..  (2017)  Recent discoveries of anticancer flavonoids.,  142  [PMID:28793973] [10.1016/j.ejmech.2017.07.034]

Source

Source(1):

• Scientific Literature