ID: ALA2269292

Max Phase: Preclinical

Molecular Formula: C20H22O5

Molecular Weight: 342.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC2C[C@@H]3[C@@]1(CC[C@H](C)[C@@]31C[C@@H](c3ccoc3)OC1=O)C(=O)O2

Standard InChI:  InChI=1S/C20H22O5/c1-11-3-5-19-12(2)7-14(24-17(19)21)8-16(19)20(11)9-15(25-18(20)22)13-4-6-23-10-13/h4,6-7,10-11,14-16H,3,5,8-9H2,1-2H3/t11-,14?,15-,16+,19-,20-/m0/s1

Standard InChI Key:  DBKVXSDHPBHJOE-AXKPKIOUSA-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: 342.39

Molecular Weight (Monoisotopic): 342.1467

AlogP: 3.56

#Rotatable Bonds: 1

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: 2.88

References

1. Enriz RD, Baldoni HA, Zamora MA, Jáuregui EA, Sosa ME, Tonn CE, Luco JM, Gordaliza M..  (2000)  Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin.,  48  (4): [PMID:10775402] [10.1021/jf990006b]

Source

Source(1):

• Scientific Literature