SCS-C006656

tridachiapyrone J

Pathway: Terpenoids

Chemical Structure

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Source Information

Placobranchus ocellatus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Sacoglossa Family Plakobranchidae Genus Plakobranchus Species Plakobranchus ocellatus

South China Sea · shallow water

DOI: 10.1007/s42995-023-00179-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O5

Molecular Weight:

374.4770 Da

SMILES:

C=C([C@H]1C(C)=CC(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C)[C@@H](CC)OO

InChIKey:

                        KCVANSMZNKFAEW-JBYIUTFZSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-9-17(27-24)14(4)18-13(3)10-12(2)11-22(18,7)20-15(5)19(23)16(6)21(25-8)26-20/h10-11,17-18,24H,4,9H2,1-3,5-8H3/t17-,18-,22-/m1/s1

Calculated Properties

ALogP:

4.870 lipophilicity

TPSA:

68.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006656

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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