SCS-C007865

cinerol K

Pathway: Terpenoids Superclass: Diterpenoids Class: Colensane and Clerodane diterpenoids

Chemical Structure

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Source Information

Dysidea cinerea (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea cinerea

South China Sea · 15 m

DOI: 10.1021/acs.jnatprod.9b00471 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

397.6 Da

Threshold ≤ 500

ALogP

6.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H39NO2

Molecular Weight:

397.6030 Da

SMILES:

CC1=CCC[C@H]2[C@](C)(Cc3cc(NC(=O)CC(C)C)ccc3O)[C@@H](C)CC[C@]12C

InChIKey:

                        XZVFNAUYCPLEND-JNXIGMILSA-N
                        
                    

InChI:

InChI=1S/C26H39NO2/c1-17(2)14-24(29)27-21-10-11-22(28)20(15-21)16-26(6)19(4)12-13-25(5)18(3)8-7-9-23(25)26/h8,10-11,15,17,19,23,28H,7,9,12-14,16H2,1-6H3,(H,27,29)/t19-,23+,25+,26+/m0/s1

Calculated Properties

ALogP:

6.718 lipophilicity

TPSA:

49.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007865

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Colensane and Clerodane 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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