SCS-C004706

secosarcophinolide

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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.

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Source Information

Sarcophyton glaucum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton glaucum

South China Sea

DOI: 10.1002/hlca.200800417 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.5 Da

Threshold ≤ 500

ALogP

5.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H36O4

Molecular Weight:

388.5480 Da

SMILES:

CCCCOC(=O)/C(C)=C1/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C)=C/C1=O

InChIKey:

                        FNCMDYBFTFMYRR-BYOUMJDWSA-N
                        
                    

InChI:

InChI=1S/C24H36O4/c1-6-7-15-27-23(26)19(4)20-12-10-17(2)9-8-14-24(5)22(28-24)13-11-18(3)16-21(20)25/h9,16,22H,6-8,10-15H2,1-5H3/b17-9+,18-16+,20-19-/t22-,24-/m1/s1

Calculated Properties

ALogP:

5.620 lipophilicity

TPSA:

55.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004706

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19371

Biological Activity Data

No bioactivity data available for this compound.

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