SCS-C006183

MK8383 F

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

3.58

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:

CC1=C[C@@H]2[C@H]([C@H](/C=C/C=C/C(=O)O)[C@@H]1[C@]1(C)O[C@@H]1C)[C@@H](C)CC[C@@H]2O

InChIKey:

                        KOCCSWUGFMGIFM-NIXBFAIXSA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-12-9-10-17(22)16-11-13(2)20(21(4)14(3)25-21)15(19(12)16)7-5-6-8-18(23)24/h5-8,11-12,14-17,19-20,22H,9-10H2,1-4H3,(H,23,24)/b7-5+,8-6+/t12-,14+,15-,16-,17-,19-,20+,21+/m0/s1

Calculated Properties

ALogP:

3.576 lipophilicity

TPSA:

70.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006183

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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