((1R,4R,8S,9S)-8-acetoxy-9-hydroxy-4-methoxy-6,10,10-trimethylbicyclo[7.2.0]undeca-2,5-dien-2-yl)methyl acetate

ID: ALA4454533

Chembl Id: CHEMBL4454533

PubChem CID: 155523542

Max Phase: Preclinical

Molecular Formula: C20H30O6

Molecular Weight: 366.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)/C(COC(C)=O)=C\1

Standard InChI:  InChI=1S/C20H30O6/c1-12-7-16(24-6)9-15(11-25-13(2)21)17-10-19(4,5)20(17,23)18(8-12)26-14(3)22/h7,9,16-18,23H,8,10-11H2,1-6H3/b12-7+,15-9-/t16-,17-,18+,20-/m1/s1

Standard InChI Key:  FRTNTHULAHAURD-MMZKSJDESA-N

Alternative Forms

1. Parent:

   

   ALA4454533

   ---

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

Calculated Properties

Molecular Weight: 366.45

Molecular Weight (Monoisotopic): 366.2042

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.28

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 2.00

References

1. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S..  (2019)  Identification of topoisomerases as molecular targets of cytosporolide C and its analog.,  27  (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014]

Source

Source(1):

• Scientific Literature