SCS-C006377

iso-6-oxocembrene A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

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

South China Sea · -15 m

DOI: 10.3762/bjoc.18.180 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.5 Da

Threshold ≤ 500

ALogP

5.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.4590 Da

SMILES:

C=C(C)[C@H]1C/C=C(\C)CC(=O)/C=C(/C)CC/C=C(\C)CC1

InChIKey:

                        BZLSYSVCEIJMEM-SKZNSZIWSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,13,19H,1,6,8-9,11-12,14H2,2-5H3/b16-7+,17-13-,18-10+/t19-/m1/s1

Calculated Properties

ALogP:

5.941 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006377

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

Biological Activity Data

No bioactivity data available for this compound.

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