Xidaosinularide A

ID: ALA4516090

Chembl Id: CHEMBL4516090

PubChem CID: 155540284

Max Phase: Preclinical

Molecular Formula: C26H42O7

Molecular Weight: 466.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1

Standard InChI:  InChI=1S/C26H42O7/c1-7-8-15-30-23(28)17(2)19-9-12-24(4,29)20-10-13-25(5,32-20)21(31-18(3)27)11-14-26(6)22(16-19)33-26/h19-22,29H,2,7-16H2,1,3-6H3/t19-,20+,21+,22+,24-,25+,26+/m1/s1

Standard InChI Key:  UYMGBMQCXXRXAW-JEVRKADHSA-N

Alternative Forms

1. Parent:

   

   ALA4516090

   ---

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: 466.62

Molecular Weight (Monoisotopic): 466.2931

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 94.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 2.39

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