SCS-C004932

merosesquiterpene

Pathway: Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Scleronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Scleronephthya Species NA

South China Sea

DOI: 10.1039/b502792f · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.5 Da

Threshold ≤ 500

ALogP

6.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H34O2

Molecular Weight:

342.5230 Da

SMILES:

COc1cc(C)c(O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C

InChIKey:

                        XXNPXTOAZUTXAR-NWLVNBMCSA-N
                        
                    

InChI:

InChI=1S/C23H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-16-22(24)20(5)15-23(21)25-6/h9,11,13,15-16,24H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+

Calculated Properties

ALogP:

6.671 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004932

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14450

Biological Activity Data

No bioactivity data available for this compound.

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