Melemeleone C

ID: ALA3746453

Chembl Id: CHEMBL3746453

PubChem CID: 127042207

Max Phase: Preclinical

Molecular Formula: C23H33NO5S

Molecular Weight: 435.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCS(=O)(=O)O)C3=O)[C@@H](C)CC[C@@]12C

Standard InChI:  InChI=1S/C23H33NO5S/c1-15-6-5-7-20-22(15,3)9-8-16(2)23(20,4)14-17-12-18(25)13-19(21(17)26)24-10-11-30(27,28)29/h12-13,16,20,24H,1,5-11,14H2,2-4H3,(H,27,28,29)/t16-,20+,22-,23+/m0/s1

Standard InChI Key:  ANBCJMFOBMRTTH-HZUHNNHMSA-N

Alternative Forms

1. Parent:

   

   ALA3746453

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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: 435.59

Molecular Weight (Monoisotopic): 435.2079

AlogP: 3.61

#Rotatable Bonds: 6

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: 3.59

CX LogD: 1.21

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 2.59

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