ID: ALA3577360

Max Phase: Preclinical

Molecular Formula: C29H36O5

Molecular Weight: 464.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)cc(Oc2cc(C)cc(OCc3ccc([C@@](C)(O)CCCC(C)C)c(O)c3)c2)c1

Standard InChI:  InChI=1S/C29H36O5/c1-19(2)7-6-10-29(5,32)27-9-8-22(15-28(27)31)18-33-24-12-21(4)14-26(17-24)34-25-13-20(3)11-23(30)16-25/h8-9,11-17,19,30-32H,6-7,10,18H2,1-5H3/t29-/m0/s1

Standard InChI Key:  XSMRXZCLEOLMSC-LJAQVGFWSA-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: 464.60

Molecular Weight (Monoisotopic): 464.2563

AlogP: 7.12

#Rotatable Bonds: 10

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.10

CX Basic pKa:

CX LogP: 7.53

CX LogD: 7.52

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.60

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