SCS-C004077

cavernene D

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

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Source Information

Acanthella cavernosa (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Acanthella Species Acanthella cavernosa

Xisha Islands

DOI: 10.3390/md10071445 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

331.5 Da

Threshold ≤ 500

ALogP

4.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H33NO2

Molecular Weight:

331.5000 Da

SMILES:

CC(C)=CC[C@H]1O[C@@]1(C)[C@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@H]12

InChIKey:

                        OCXBKSJFMOEHSW-OLGWUGKESA-N
                        
                    

InChI:

InChI=1S/C21H33NO2/c1-14(2)6-9-19-21(5,24-19)18-10-11-20(4,22-13-23)17-8-7-15(3)12-16(17)18/h6,12-13,16-19H,7-11H2,1-5H3,(H,22,23)/t16-,17-,18-,19+,20-,21-/m0/s1

Calculated Properties

ALogP:

4.387 lipophilicity

TPSA:

41.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004077

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22689

Biological Activity Data

No bioactivity data available for this compound.

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