SCS-C003383

sinularianin D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Valerenane sesquiterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Dongluo Island

DOI: 10.3390/md11124741 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.3 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3220 Da

SMILES:

CC1=C[C@]2(CC=C(C)[C@@H]3CC[C@](C)(O)[C@@H]32)OC1=O

InChIKey:

                        DLOISKVCCRKXOL-NEBZKDRISA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-9-4-7-15(8-10(2)13(16)18-15)12-11(9)5-6-14(12,3)17/h4,8,11-12,17H,5-7H2,1-3H3/t11-,12+,14-,15-/m0/s1

Calculated Properties

ALogP:

2.356 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003383

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Valerenane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23970

Biological Activity Data

No bioactivity data available for this compound.

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