Plagiochiline I

ID: ALA5270782

Max Phase: Preclinical

Molecular Formula: C17H24O5

Molecular Weight: 308.37

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1OC=C(CO)[C@@H]2[C@@H]3[C@H](CC[C@@]4(CO4)[C@H]12)C3(C)C

Standard InChI:  InChI=1S/C17H24O5/c1-9(19)22-15-14-12(10(6-18)7-20-15)13-11(16(13,2)3)4-5-17(14)8-21-17/h7,11-15,18H,4-6,8H2,1-3H3/t11-,12+,13-,14-,15+,17+/m0/s1

Standard InChI Key:  WSGDYLLCHGPLOK-UDSOWZMRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5270782

   ---

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: 308.37

Molecular Weight (Monoisotopic): 308.1624

AlogP: 1.85

#Rotatable Bonds: 2

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: 3.10

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature