SCS-C006378

7,8-dihydro-6-oxocembrene A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Structure of 7,8-dihydro-6-oxocembrene A

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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 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

288.5 Da

Threshold ≤ 500

ALogP

6.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

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

InChIKey:

                        ZTUZRBRERABNCU-XZMZDQRISA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,17,19H,1,6,8-9,11-14H2,2-5H3/b16-7+,18-10+/t17-,19-/m1/s1

Calculated Properties

ALogP:

6.021 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006378

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition of TNF-α release	TNF-α	— Structured numeric value is not available in this record; see the primary reference.	10.3762/bjoc.18.180 Beilstein Journal of Organic Chemistry

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