ID: ALA462032

Max Phase: Preclinical

Molecular Formula: C28H38O7

Molecular Weight: 486.61

Molecule Type: Small molecule

Representations

Synonyms (1): Eucalyptone
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)C(CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C

Standard InChI:  InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19?,22-,23-,28-/m1/s1

Standard InChI Key:  KGPNGYABEKLGJP-YGRDELDPSA-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: 486.61

Molecular Weight (Monoisotopic): 486.2618

AlogP: 5.18

#Rotatable Bonds: 10

Polar Surface Area: 128.97

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.05

CX Basic pKa:

CX LogP: 7.37

CX LogD: 5.69

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 1.79

References

1. Osawa K, Yasuda H, Morita H, Takeya K, Itokawa H..  (1996)  Macrocarpals H, I, and J from the Leaves of Eucalyptus globulus.,  59  (9): [PMID:8864235] [10.1021/np9604994]

Source

Source(1):

• Scientific Literature