ID: ALA503137

Max Phase: Preclinical

Molecular Formula: C14H14O4

Molecular Weight: 246.26

Molecule Type: Small molecule

Representations

Synonyms (2): (+)-Lomatin | Lomatin
Synonyms from Alternative Forms(2):

Canonical SMILES:  CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O

Standard InChI:  InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1

Standard InChI Key:  UJSHBYQGQRPVNO-LLVKDONJSA-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: 246.26

Molecular Weight (Monoisotopic): 246.0892

AlogP: 1.87

#Rotatable Bonds: 0

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 2.31

References

1. Valencia-Islas N, Abbas H, Bye R, Toscano R, Mata R..  (2002)  Phytotoxic compounds from Prionosciadium watsoni.,  65  (6): [PMID:12088423] [10.1021/np010448t]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays