SCS-C003936

epi-gibberodione

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Sinularia molesta (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia molesta

Xisha Islands

DOI: 10.3390/md16120517 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.4 Da

Threshold ≤ 500

ALogP

3.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O2

Molecular Weight:

236.3550 Da

SMILES:

CC(=O)CC[C@H]1C(=O)C=C(C(C)C)CC[C@@H]1C

InChIKey:

                        PDXOECHKUSAMHE-SMDDNHRTSA-N
                        
                    

InChI:

InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3/t11-,14+/m0/s1

Calculated Properties

ALogP:

3.553 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003936

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31316

Biological Activity Data

No bioactivity data available for this compound.

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