ID: ALA4217960

Max Phase: Preclinical

Molecular Formula: C22H30O4

Molecular Weight: 358.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1/C2=C/[C@@H](C)C(=O)C[C@H]3[C@@H](/C=C(\C)C(=O)[C@H]2C[C@H]1C)C3(C)C

Standard InChI:  InChI=1S/C22H30O4/c1-11-7-16-15(8-13(3)21(16)26-14(4)23)20(25)12(2)9-17-18(10-19(11)24)22(17,5)6/h7,9,11,13,15,17-18,21H,8,10H2,1-6H3/b12-9+,16-7+/t11-,13-,15+,17-,18+,21-/m1/s1

Standard InChI Key:  ZARYWNXYJJMANT-LXHCUGQGSA-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: 358.48

Molecular Weight (Monoisotopic): 358.2144

AlogP: 3.90

#Rotatable Bonds: 1

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 2.53

References

1. Zhang CY, Zhang LJ, Lu ZC, Ma CY, Ye Y, Rahman K, Zhang H, Zhu JY..  (2018)  Antitumor Activity of Diterpenoids from Jatropha gossypiifolia: Cell Cycle Arrest and Apoptosis-Inducing Activity in RKO Colon Cancer Cells.,  81  (8): [PMID:30106289] [10.1021/acs.jnatprod.7b01036]

2. Ling T, Lang WH, Craig J, Potts MB, Budhraja A, Opferman J, Bollinger J, Maier J, Marsico TD, Rivas F..  (2019)  Studies of Jatrogossone A as a Reactive Oxygen Species Inducer in Cancer Cellular Models.,  82  (5): [PMID:31084028] [10.1021/acs.jnatprod.8b01087]

Source

Source(1):

• Scientific Literature