SCS-C003935

clavulactone

Pathway: Terpenoids

Chemical Structure

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Source Information

Clavularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species NA

Xisha Islands

DOI: 10.1039/np9900700269 · Acta Chimica Sinica

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.5 Da

Threshold ≤ 500

ALogP

4.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O2

Molecular Weight:

302.4580 Da

SMILES:

CC1=C2CC[C@@]3(C)C/C=C(/C)CC(=O)C[C@@H](C)C[C@@H](OC1)[C@H]23

InChIKey:

                        XRZOXBLSZXLELA-SAZAXJOUSA-N
                        
                    

InChI:

InChI=1S/C20H30O2/c1-13-5-7-20(4)8-6-17-15(3)12-22-18(19(17)20)11-14(2)10-16(21)9-13/h5,14,18-19H,6-12H2,1-4H3/b13-5-/t14-,18-,19+,20-/m1/s1

Calculated Properties

ALogP:

4.843 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003935

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 CMNPD: CMNPD3431

Biological Activity Data

No bioactivity data available for this compound.

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