SCS-C001468

dysideanone F

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Pinguisane sesquiterpenoids

Chemical Structure

Loading 3D structure...

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

Dysidea avara (NA)

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

Xisha Islands

DOI: 10.1016/s1875-5364(22)60161-4 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.5 Da

Threshold ≤ 500

ALogP

5.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H30O

Molecular Weight:

310.4810 Da

SMILES:

CC1=CC[C@@H]2c3ccc(O)cc3C[C@]3(C)[C@@H](C)CC[C@@]1(C)[C@]23C

InChIKey:

                        OXSVRFHMKKDJJL-OKXHKQLBSA-N
                        
                    

InChI:

InChI=1S/C22H30O/c1-14-6-9-19-18-8-7-17(23)12-16(18)13-21(4)15(2)10-11-20(14,3)22(19,21)5/h6-8,12,15,19,23H,9-11,13H2,1-5H3/t15-,19+,20+,21+,22-/m0/s1

Calculated Properties

ALogP:

5.831 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001468

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Pinguisane sesquiterpenoids

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.

Back to Compounds