Diepoxycembrene A

ID: ALA4527459

Chembl Id: CHEMBL4527459

PubChem CID: 101316745

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H32O2/c1-14(2)16-10-12-20(5)17(21-20)9-8-15(3)7-6-11-19(4)18(13-16)22-19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19+,20+/m1/s1

Standard InChI Key:  NPKDOBIAPZDTFU-XHHZXLDQSA-N

Alternative Forms

1. Parent:

   

   ALA4527459

   (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene

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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 5.18

#Rotatable Bonds: 1

Polar Surface Area: 25.06

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: 2.97

References

1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW..  (2019)  Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis.,  29  (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004]

Source

Source(1):

• Scientific Literature