SCS-C003756

sinulaflexiolide D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia flexibilis (soft coral)

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

Sanya Bay

DOI: 10.1021/np070640g · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

1.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O6

Molecular Weight:

368.4700 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@](C)(O)CC[C@H](O)C(=C)CC[C@@H]2O

InChIKey:

                        XHRCEHDINKHMDZ-PUDAJJFRSA-N
                        
                    

InChI:

InChI=1S/C20H32O6/c1-12-5-6-16(22)20(4)10-7-14(13(2)18(24)26-20)11-17(23)19(3,25)9-8-15(12)21/h14-17,21-23,25H,1-2,5-11H2,3-4H3/t14-,15+,16+,17+,19+,20-/m1/s1

Calculated Properties

ALogP:

1.609 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003756

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18236

Biological Activity Data

No bioactivity data available for this compound.

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