ID: ALA4450010

Max Phase: Preclinical

Molecular Formula: C28H38O5

Molecular Weight: 454.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H](Cc3c(O)c(C=O)c(O)c(C(=O)CC(C)C)c3O)[C@]2(C)CC1

Standard InChI:  InChI=1S/C28H38O5/c1-15(2)11-23(30)24-26(32)20(25(31)21(14-29)27(24)33)13-19-8-7-17(5)22-12-18(16(3)4)9-10-28(19,22)6/h12,14-15,17-19,31-33H,3,7-11,13H2,1-2,4-6H3/t17-,18-,19-,28-/m0/s1

Standard InChI Key:  MPZHGGPKPUVVQU-DHYNVXFASA-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: 454.61

Molecular Weight (Monoisotopic): 454.2719

AlogP: 6.35

#Rotatable Bonds: 7

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: 8.78

CX LogD: 8.26

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 2.21

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