ID: ALA4456485

Max Phase: Preclinical

Molecular Formula: C33H50O9S

Molecular Weight: 622.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O)OS(=O)(=O)O

Standard InChI:  InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)/t27-/m0/s1

Standard InChI Key:  JFJNMPULPPURRE-MHZLTWQESA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 622.82

Molecular Weight (Monoisotopic): 622.3176

AlogP: 7.82

#Rotatable Bonds: 21

Polar Surface Area: 161.59

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.10

CX Basic pKa:

CX LogP: 9.87

CX LogD: 6.55

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.05

Np Likeness Score: 1.09

References

1. Yu G, Sun Z, Peng J, Zhu M, Che Q, Zhang G, Zhu T, Gu Q, Li D..  (2019)  Secondary Metabolites Produced by Combined Culture of Penicillium crustosum and a Xylaria sp.,  82  (7): [PMID:31265288] [10.1021/acs.jnatprod.9b00345]

Source

Source(1):

• Scientific Literature