ID: ALA5189251

Max Phase: Preclinical

Molecular Formula: C32H41NO8

Molecular Weight: 567.68

Representations

Canonical SMILES:  C[C@@H]1C[C@H](C)[C@H]2[C@H]3Oc4ccc(cc4)C[C@]4(O)C[C@]5(C[C@H](O)OO[C@@]6(C)[C@H]7O[C@@]7(C)[C@H]([C@H]3[C@H]6C5=O)[C@]2(C)C1)C(=O)N4

Standard InChI:  InChI=1S/C32H41NO8/c1-15-10-16(2)21-23-20-22-25(35)31(14-32(37,33-27(31)36)12-17-6-8-18(38-23)9-7-17)13-19(34)40-41-29(22,4)26-30(5,39-26)24(20)28(21,3)11-15/h6-9,15-16,19-24,26,34,37H,10-14H2,1-5H3,(H,33,36)/t15-,16+,19-,20+,21+,22+,23+,24-,26-,28-,29-,30+,31+,32+/m1/s1

Standard InChI Key:  XGVNDGJTADTTOH-ARENGAEHSA-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: 567.68

Molecular Weight (Monoisotopic): 567.2832

AlogP: 2.90

#Rotatable Bonds: 0

Polar Surface Area: 126.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.43

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: 2.15

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