ID: ALA2022268

Max Phase: Preclinical

Molecular Formula: C23H32O6

Molecular Weight: 404.50

Molecule Type: Small molecule

Representations

Synonyms (1): 1-O-Acetylmethylgeopyxin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3O

Standard InChI:  InChI=1S/C23H32O6/c1-12-14-6-7-15-22(4)16(10-17(25)23(15,11-14)19(12)26)21(3,20(27)28-5)9-8-18(22)29-13(2)24/h14-18,25H,1,6-11H2,2-5H3/t14-,15+,16-,17+,18+,21-,22+,23-/m1/s1

Standard InChI Key:  NDWPEDCLBQDNDU-FEOIUTITSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 404.50

Molecular Weight (Monoisotopic): 404.2199

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: 3.35

References

1. Wijeratne EM, Bashyal BP, Liu MX, Rocha DD, Gunaherath GM, U'Ren JM, Gunatilaka MK, Arnold AE, Whitesell L, Gunatilaka AA..  (2012)  Geopyxins A-E, ent-kaurane diterpenoids from endolichenic fungal strains Geopyxis aff. majalis and Geopyxis sp. AZ0066: structure-activity relationships of geopyxins and their analogues.,  75  (3): [PMID:22264149] [10.1021/np200769q]

Source

Source(1):

• Scientific Literature