ID: ALA3357931

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13

Standard InChI:  InChI=1S/C15H22O3/c1-9-7-14(13(3,4)17)8-15(18-12(14)16)10(2)5-6-11(9)15/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15-/m0/s1

Standard InChI Key:  UHWGHSHQYHMIOP-GVARAGBVSA-N

Molecule Features

Natural Product: No

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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.44

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: 2.29

References

1. Dong J, Shao W, Yan P, Cai X, Fang L, Zhao X, Lin W, Cai Y..  (2015)  Curcumolide, a unique sesquiterpenoid with anti-inflammatory properties from Curcuma wenyujin.,  25  (2): [PMID:25515561] [10.1016/j.bmcl.2014.11.075]

2. Cai Y, Li W, Tu H, Chen N, Zhong Z, Yan P, Dong J..  (2017)  Curcumolide reduces diabetic retinal vascular leukostasis and leakage partly via inhibition of the p38MAPK/NF-κ B signaling.,  27  (8): [PMID:28274631] [10.1016/j.bmcl.2017.02.045]

Source

Source(1):

• Scientific Literature