Xidaosinularide B

ID: ALA4436237

Chembl Id: CHEMBL4436237

PubChem CID: 155511472

Max Phase: Preclinical

Molecular Formula: C24H38O5

Molecular Weight: 406.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H38O5/c1-6-7-15-28-22(26)18(3)19-12-14-23(4,27)20(25)11-10-17(2)9-8-13-24(5)21(16-19)29-24/h9,19,21,27H,3,6-8,10-16H2,1-2,4-5H3/b17-9+/t19-,21+,23-,24-/m0/s1

Standard InChI Key:  CEGRMYLOAWTYSA-ZTNOREOLSA-N

Alternative Forms

1. Parent:

   

   ALA4436237

   ---

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: 406.56

Molecular Weight (Monoisotopic): 406.2719

AlogP: 4.67

#Rotatable Bonds: 5

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: 2.52

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