SCS-C001916

melemeleone D

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

Chemical Structure

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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

435.6 Da

Threshold ≤ 500

ALogP

3.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H33NO5S

Molecular Weight:

435.5860 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCS(=O)(=O)O)=CC3=O)[C@@H](C)CC[C@]12C

InChIKey:

                        IEEIMPFJQAKLTP-RAKGIWIYSA-N
                        
                    

InChI:

InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h12-13,16,21,24H,1,5-11,14H2,2-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1

Calculated Properties

ALogP:

3.615 lipophilicity

TPSA:

100.54 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001916

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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