ID: ALA593291

Max Phase: Preclinical

Molecular Formula: C33H42O5

Molecular Weight: 518.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C

Standard InChI:  InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25-,32+,33-/m0/s1

Standard InChI Key:  PHBDYBJOGVFIQU-JVDFBSCCSA-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: 518.69

Molecular Weight (Monoisotopic): 518.3032

AlogP: 6.57

#Rotatable Bonds: 7

Polar Surface Area: 80.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: 2.60

References

1. Castro ML, do Nascimento AM, Ikegaki M, Costa-Neto CM, Alencar SM, Rosalen PL..  (2009)  Identification of a bioactive compound isolated from Brazilian propolis type 6.,  17  (14): [PMID:19497755] [10.1016/j.bmc.2009.04.066]

Source

Source(1):

• Scientific Literature