ID: ALA5178240

Max Phase: Preclinical

Molecular Formula: C34H42O9

Molecular Weight: 594.70

Representations

Canonical SMILES:  COC(=O)/C=C1\O[C@@]2(C)C/C=C/C(C)(C)C[C@@H]3Cc4c(C)cc(=O)c(O)cc4O[C@]3(C)[C@H](O)C[C@@H]2C[C@@]12OC(=O)C=C2C

Standard InChI:  InChI=1S/C34H42O9/c1-19-11-24(35)25(36)15-26-23(19)13-22-17-31(3,4)9-8-10-32(5)21(14-27(37)33(22,6)41-26)18-34(20(2)12-30(39)43-34)28(42-32)16-29(38)40-7/h8-9,11-12,15-16,21-22,27,37H,10,13-14,17-18H2,1-7H3,(H,35,36)/b9-8+,28-16-/t21-,22+,27-,32+,33+,34+/m1/s1

Standard InChI Key:  GNSDDWPADWFDTO-BUZMWAIQSA-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: 594.70

Molecular Weight (Monoisotopic): 594.2829

AlogP: 4.59

#Rotatable Bonds: 1

Polar Surface Area: 128.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.38

References

1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H..  (2021)  Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets.,  209  [PMID:33032085] [10.1016/j.ejmech.2020.112860]

Source

Source(1):

• Scientific Literature