ID: ALA2022263

Max Phase: Preclinical

Molecular Formula: C21H30O5

Molecular Weight: 362.47

Molecule Type: Small molecule

Representations

Synonyms (1): Methylgeopyxin A
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C21H30O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-16,22-23H,1,5-10H2,2-4H3/t12-,13+,14-,15+,16+,19-,20+,21-/m1/s1

Standard InChI Key:  QRZRYFAMPKMZQR-JWGITNDASA-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: 362.47

Molecular Weight (Monoisotopic): 362.2093

AlogP: 2.25

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: 3.28

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