SCS-C006181

MK8383 D

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

Chemical Structure

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Source Information

Medicopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Neohendersoniaceae Genus Medicopsis Species Medicopsis sp.

South China Sea · E109.7595°, N21.5676°

DOI: 10.3390/md23020088 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

3.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O4

Molecular Weight:

346.4670 Da

SMILES:

C/C=C(/CO)[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1/C=C/C=C/C(=O)O)[C@@H](C)CC[C@@H]2O

InChIKey:

                        NMCMJDDJDPXUTO-IXZYKHCRSA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-4-15(12-22)20-14(3)11-17-18(23)10-9-13(2)21(17)16(20)7-5-6-8-19(24)25/h4-8,11,13,16-18,20-23H,9-10,12H2,1-3H3,(H,24,25)/b7-5+,8-6+,15-4-/t13-,16+,17-,18-,20-,21-/m0/s1

Calculated Properties

ALogP:

3.337 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006181

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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