SCS-C003995

molestin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

3.10

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:

CC1=C2C[C@@](O)(C(C)C)CC[C@H](C)[C@@H]2CC1=O

InChIKey:

                        GHLQAKFVITUUSL-ITDIGPHOSA-N
                        
                    

InChI:

InChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-7-14(16)11(4)13(12)8-15/h9-10,12,17H,5-8H2,1-4H3/t10-,12-,15+/m0/s1

Calculated Properties

ALogP:

3.099 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003995

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31317

Biological Activity Data

No bioactivity data available for this compound.

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