ID: ALA5281548

Max Phase: Preclinical

Molecular Formula: C44H58O12

Molecular Weight: 778.94

Representations

Canonical SMILES:  COC(=O)C1=C(C[C@@H](C)[C@]2(C)C(=O)[C@]3(C)C(C)=C[C@H]4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C(=O)OC)C2=O)O[C@](C)(/C=C/C=C/[C@H](C)O)C1=O

Standard InChI:  InChI=1S/C44H58O12/c1-24(21-28-32(34(49)53-11)33(48)40(8,56-28)18-14-13-15-26(3)46)41(9)35(50)42(10)25(2)22-30-39(7,44(42,36(41)51)37(52)54-12)19-16-29-38(5,6)31(55-27(4)47)17-20-43(29,30)23-45/h13-15,18,22-24,26,29-31,46H,16-17,19-21H2,1-12H3/b15-13+,18-14+/t24-,26+,29-,30-,31+,39+,40-,41-,42+,43+,44-/m1/s1

Standard InChI Key:  PZEZPWIIEFMVBH-AWDKRVBASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 778.94

Molecular Weight (Monoisotopic): 778.3928

AlogP: 5.54

#Rotatable Bonds: 10

Polar Surface Area: 176.64

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 1.96

References

1. Chang JL, Gan YT, Peng XG, Ouyang QX, Pei J, Ruan HL..  (2023)  Peniandranoids A-E: Meroterpenoids with Antiviral and Immunosuppressive Activity from a Penicillium sp.,  86  (1.0): [PMID:36596229] [10.1021/acs.jnatprod.2c00766]

Source

Source(1):

• Scientific Literature