SCS-C005927

(+)-11,12-epoxy-11,12-dihydrocembrene-C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Structure of (+)-11,12-epoxy-11,12-dihydrocembrene-C

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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

Sarcophyton sp. (soft coral)

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

South China Sea

DOI: 10.1177/1934578x1300801204 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.97

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/C1=C\C=C(\C(C)C)CC[C@@]2(C)O[C@H]2CC/C(C)=C/CC1

InChIKey:

                        DTXHLWUSJGTDSH-UUWADXCZSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-15(2)18-11-9-16(3)7-6-8-17(4)10-12-19-20(5,21-19)14-13-18/h8-9,11,15,19H,6-7,10,12-14H2,1-5H3/b16-9+,17-8+,18-11+/t19-,20+/m0/s1

Calculated Properties

ALogP:

5.973 lipophilicity

TPSA:

12.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005927

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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