Phomanolide E

ID: ALA4552933

Chembl Id: CHEMBL4552933

PubChem CID: 145721010

Max Phase: Preclinical

Molecular Formula: C24H32O6

Molecular Weight: 416.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)O[C@@]23CC(=O)O[C@@]12C[C@H]1C[C@H](O)/C(C)=C\CC(C)(C)/C=C/C[C@]1(C)O3

Standard InChI:  InChI=1S/C24H32O6/c1-15-7-10-21(3,4)8-6-9-22(5)17(12-18(15)25)13-23-16(2)11-19(26)29-24(23,30-22)14-20(27)28-23/h6-8,11,17-18,25H,9-10,12-14H2,1-5H3/b8-6+,15-7-/t17-,18+,22+,23+,24-/m1/s1

Standard InChI Key:  QXBTVKIEYQTEJB-TVYLEIGOSA-N

Alternative Forms

1. Parent:

   

   ALA4552933

   ---

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: 416.51

Molecular Weight (Monoisotopic): 416.2199

AlogP: 3.74

#Rotatable Bonds: 0

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 2.92

References

1. Zhang J, Li Y, Ren F, Zhang Y, Liu X, Liu L, Che Y..  (2019)  Phomanolides C-F from a Phoma sp.: Meroterpenoids Generated via Hetero-Diels-Alder Reactions.,  82  (6): [PMID:31120749] [10.1021/acs.jnatprod.9b00281]

Source

Source(1):

• Scientific Literature