ID: ALA518246

Max Phase: Preclinical

Molecular Formula: C20H22O5

Molecular Weight: 342.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C=O)c(o3)C1)OC2=O

Standard InChI:  InChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1

Standard InChI Key:  CDYDRAISDJZNIZ-VTCYDRLCSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.39

Molecular Weight (Monoisotopic): 342.1467

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 3.14

References

1. Thomas SAL, von Salm JL, Clark S, Ferlita S, Nemani P, Azhari A, Rice CA, Wilson NG, Kyle DE, Baker BJ..  (2018)  Keikipukalides, Furanocembrane Diterpenes from the Antarctic Deep Sea Octocoral Plumarella delicatissima.,  81  (1): [PMID:29260557] [10.1021/acs.jnatprod.7b00732]

Source

Source(1):

• Scientific Literature