ID: ALA5204780

Max Phase: Preclinical

Molecular Formula: C33H43NO7

Molecular Weight: 565.71

Representations

Canonical SMILES:  CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@H]([C@H]4C(=O)[C@](C[C@@H](O)[C@]4(C)C=O)(C1)C(=O)N2)[C@@H](C(C)=O)[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31

Standard InChI:  InChI=1S/C33H43NO7/c1-17-11-18(2)24-27-23(25(19(3)36)30(24,4)12-17)26-28(38)32(14-22(37)31(26,5)16-35)15-33(40-6,34-29(32)39)13-20-7-9-21(41-27)10-8-20/h7-10,16-18,22-27,37H,11-15H2,1-6H3,(H,34,39)/t17-,18+,22-,23+,24+,25-,26+,27+,30-,31+,32+,33+/m1/s1

Standard InChI Key:  KHVIXDAVPLFLHA-YUVYPMEWSA-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: 565.71

Molecular Weight (Monoisotopic): 565.3040

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 119.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa:

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: 2.00

References

1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH..  (2022)  Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512.,  85  (8.0): [PMID:35930265] [10.1021/acs.jnatprod.2c00473]

Source

Source(1):

• Scientific Literature