Cycloaurenone A

ID: ALA3746844

Chembl Id: CHEMBL3746844

PubChem CID: 127042558

Max Phase: Preclinical

Molecular Formula: C23H31NO5S

Molecular Weight: 433.57

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(NCCS(=O)(=O)O)C4=O

Standard InChI:  InChI=1S/C23H31NO5S/c1-14-6-5-8-23-19-16(13-22(23,4)15(2)7-9-21(14,23)3)18(25)12-17(20(19)26)24-10-11-30(27,28)29/h12,15,24H,1,5-11,13H2,2-4H3,(H,27,28,29)/t15-,21-,22+,23-/m0/s1

Standard InChI Key:  MQDCAXJZGBHLKN-FDMHNHSTSA-N

Alternative Forms

1. Parent:

   

   ALA3746844

   ---

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

Calculated Properties

Molecular Weight: 433.57

Molecular Weight (Monoisotopic): 433.1923

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 100.54

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.15

CX Basic pKa:

CX LogP: 2.93

CX LogD: 0.56

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 1.98

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