Cycloaurenone B

ID: ALA3746295

Chembl Id: CHEMBL3746295

PubChem CID: 127039260

Max Phase: Preclinical

Molecular Formula: C22H29NO2

Molecular Weight: 339.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C=C(NC)C4=O

Standard InChI:  InChI=1S/C22H29NO2/c1-13-7-6-9-22-18-15(17(24)11-16(23-5)19(18)25)12-21(22,4)14(2)8-10-20(13,22)3/h11,14,23H,1,6-10,12H2,2-5H3/t14-,20-,21+,22-/m0/s1

Standard InChI Key:  MRIKLIOUFBLIMW-ZTVIYSTHSA-N

Alternative Forms

1. Parent:

   

   ALA3746295

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 339.48

Molecular Weight (Monoisotopic): 339.2198

AlogP: 4.11

#Rotatable Bonds: 1

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: 2.39

References

1. Kim CK, Woo JK, Kim SH, Cho E, Lee YJ, Lee HS, Sim CJ, Oh DC, Oh KB, Shin J..  (2015)  Meroterpenoids from a Tropical Dysidea sp. Sponge.,  78  (11): [PMID:26551342] [10.1021/acs.jnatprod.5b00867]

Source

Source(1):

• Scientific Literature