SCS-C007384

ocellapyrone B

Pathway: Polyketides | Terpenoids Superclass: Sesquiterpenoids

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 · 0–2 meters

DOI: 10.1002/anie.202003643 · Angewandte Chemie International Edition

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.23

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:

CC[C@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)[C@H]2[C@]1(C)[C@@H]1OO[C@@]2(C)C=C1C

InChIKey:

                        UGKZRBNOJJLIPK-XOEOONRDSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-9-14-21(6)16-11(2)10-20(5,27-26-16)19(21)22(14,7)17-12(3)15(23)13(4)18(24-8)25-17/h10,14,16,19H,9H2,1-8H3/t14-,16-,19-,20+,21+,22-/m1/s1

Calculated Properties

ALogP:

4.234 lipophilicity

TPSA:

57.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007384

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

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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