SCS-C003942

dactylospongin D

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

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

Dactylospongia sp. (marine sponge)

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

Xisha Islands

DOI: 10.1039/c8ob01580e · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

341.5 Da

Threshold ≤ 500

ALogP

5.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H31NO2

Molecular Weight:

341.4950 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(Cc3cc(NC=O)ccc3O)[C@@H](C)CC[C@]12C

InChIKey:

                        XNIZAELIYWZMED-JJCGOBCMSA-N
                        
                    

InChI:

InChI=1S/C22H31NO2/c1-15-6-5-7-20-21(15,3)11-10-16(2)22(20,4)13-17-12-18(23-14-24)8-9-19(17)25/h8-9,12,14,16,20,25H,1,5-7,10-11,13H2,2-4H3,(H,23,24)/t16-,20+,21+,22+/m0/s1

Calculated Properties

ALogP:

5.302 lipophilicity

TPSA:

49.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003942

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 CMNPD: CMNPD31180

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds