ID: ALA3577364

Max Phase: Preclinical

Molecular Formula: C29H34O4

Molecular Weight: 446.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\CCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3)cc2O)cc1O

Standard InChI:  InChI=1S/C29H34O4/c1-18(2)7-6-8-20(4)26-10-9-22(15-28(26)31)14-27-21(5)13-25(17-29(27)32)33-24-12-19(3)11-23(30)16-24/h8-13,15-18,30-32H,6-7,14H2,1-5H3/b20-8+

Standard InChI Key:  CAIMRPJZHYUPRG-DNTJNYDQSA-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: 446.59

Molecular Weight (Monoisotopic): 446.2457

AlogP: 7.64

#Rotatable Bonds: 8

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 8.72

CX LogD: 8.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.94

References

1. Li XD, Li XM, Xu GM, Zhang P, Wang BG..  (2015)  Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus.,  78  (4): [PMID:25763602] [10.1021/acs.jnatprod.5b00004]

Source

Source(1):

• Scientific Literature