SCS-C001298

hyrtamide A

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Linear sesterterpenoids

Chemical Structure

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Source Information

Hyrtios sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species NA

Yongxing Island

DOI: 10.3390/md22040183 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

369.6 Da

Threshold ≤ 500

ALogP

6.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H39NO

Molecular Weight:

369.5800 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1=CCNC1=O

InChIKey:

                        PAWHSPIOMHKREK-MLAGYPMBSA-N
                        
                    

InChI:

InChI=1S/C25H39NO/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-24-18-19-26-25(24)27/h10,12,14,16,18H,6-9,11,13,15,17,19H2,1-5H3,(H,26,27)/b21-12+,22-14+,23-16+

Calculated Properties

ALogP:

6.968 lipophilicity

TPSA:

29.10 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001298

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Linear sesterterpenoids

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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