SCS-C007781

18-aminoavarone

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

Chemical Structure

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Source Information

Dysidea villosa (NA)

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

South China Sea

DOI: 10.1002/cbdv.71167 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

327.5 Da

Threshold ≤ 500

ALogP

4.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H29NO2

Molecular Weight:

327.4680 Da

SMILES:

CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N)C3=O)[C@@H](C)CC[C@]12C

InChIKey:

                        LIBLOJFUIMXLIF-FEHMIHBQSA-N
                        
                    

InChI:

InChI=1S/C21H29NO2/c1-13-6-5-7-18-20(13,3)9-8-14(2)21(18,4)12-15-10-16(23)11-17(22)19(15)24/h6,10-11,14,18H,5,7-9,12,22H2,1-4H3/t14-,18+,20+,21+/m0/s1

Calculated Properties

ALogP:

4.096 lipophilicity

TPSA:

60.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007781

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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