ID: ALA5279809

Max Phase: Preclinical

Molecular Formula: C38H50O10

Molecular Weight: 666.81

Representations

Canonical SMILES:  COC(=O)[C@@]12C(=O)[C@](C)(Cc3c(O)c(C)cc(C(C)=O)c3O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C38H50O10/c1-19-15-23(21(3)40)29(43)24(28(19)42)17-34(7)30(44)36(9)20(2)16-26-35(8,38(36,31(34)45)32(46)47-10)13-11-25-33(5,6)27(48-22(4)41)12-14-37(25,26)18-39/h15-16,25-27,39,42-43H,11-14,17-18H2,1-10H3/t25-,26-,27+,34-,35+,36+,37+,38-/m1/s1

Standard InChI Key:  WAOUSFPIPMDHNK-LSVRNYPASA-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: 666.81

Molecular Weight (Monoisotopic): 666.3404

AlogP: 5.20

#Rotatable Bonds: 6

Polar Surface Area: 164.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.03

CX Basic pKa:

CX LogP: 6.13

CX LogD: 6.03

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: 1.85

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