ID: ALA4513750

Max Phase: Preclinical

Molecular Formula: C28H38O6

Molecular Weight: 470.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1/C=C/[C@H](C(C)(C)O)C[C@H]2[C@@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O[C@]2(C)CCC1

Standard InChI:  InChI=1S/C28H38O6/c1-16(2)12-19-22-13-18(27(4,5)33)10-9-17(3)8-7-11-28(22,6)34-26-21(15-30)24(31)20(14-29)25(32)23(19)26/h9-10,14-16,18-19,22,31-33H,3,7-8,11-13H2,1-2,4-6H3/b10-9+/t18-,19+,22-,28+/m0/s1

Standard InChI Key:  BFZHGJFXQVRHCT-PLCWZELZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 470.61

Molecular Weight (Monoisotopic): 470.2668

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.88

CX Basic pKa:

CX LogP: 7.08

CX LogD: 6.42

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 2.33

References

1. Qin XJ, Jin LY, Yu Q, Liu H, Khan A, Yan H, Hao XJ, An LK, Liu HY..  (2018)  Eucalypglobulusals A-J, Formyl-Phloroglucinol-Terpene Meroterpenoids from Eucalyptus globulus Fruits.,  81  (12): [PMID:30543429] [10.1021/acs.jnatprod.8b00430]

Source

Source(1):

• Scientific Literature