SCS-C003792

pavidolide D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia pavida (NA)

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

Sanya Bay

DOI: 10.1016/j.tetlet.2012.08.049 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)CC1

InChIKey:

                        KIEHDNJPINPWIM-VYMBWUILSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-14(2)16-9-8-15(3)7-6-11-19(4,21)17-10-12-20(5,22)18(17)13-16/h7,13-14,17-18,21-22H,6,8-12H2,1-5H3/b15-7+,16-13+/t17-,18+,19-,20+/m1/s1

Calculated Properties

ALogP:

4.617 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003792

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: CMNPD22870

Biological Activity Data

No bioactivity data available for this compound.

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