ID: ALA4634604

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C2=C(C(C)C)CC[C@H]2C)oc(=O)c1O

Standard InChI:  InChI=1S/C15H20O3/c1-8(2)11-6-5-9(3)13(11)12-7-10(4)14(16)15(17)18-12/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1

Standard InChI Key:  GFNVZUBJAOSDGR-SECBINFHSA-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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 1.33

References

1. Sandargo B, Michehl M, Stadler M, Surup F..  (2020)  Antifungal Sesquiterpenoids, Rhodocoranes, from Submerged Cultures of the Wrinkled Peach Mushroom, Rhodotus palmatus.,  83  (3): [PMID:31820970] [10.1021/acs.jnatprod.9b00871]

Source

Source(1):

• Scientific Literature