30-methy-loscillatoxin D

ID: ALA5278753

Max Phase: Preclinical

Molecular Formula: C32H44O8

Molecular Weight: 556.70

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)C1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@H](C)CC2(C)C)c1cccc(O)c1

Standard InChI:  InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29?,32-/m0/s1

Standard InChI Key:  PRHBNKNLOZFUEA-ZCVZNDTASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278753

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 556.70

Molecular Weight (Monoisotopic): 556.3036

AlogP: 5.32

#Rotatable Bonds: 8

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: 1.71

References

1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature