SCS-C003745

pavidolide B

Pathway: Terpenoids Superclass: 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

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

330.4 Da

Threshold ≤ 500

ALogP

2.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O4

Molecular Weight:

330.4240 Da

SMILES:

CC1=CC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4[C@@H]3[C@](C)(C(=O)C[C@H]4C(C)C)[C@H]2CC1

InChIKey:

                        MPNQGWWVAITNMP-OVQIZMNKSA-N
                        
                    

InChI:

InChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h7,9,11-12,15-18H,5-6,8H2,1-4H3/t11-,12-,15-,16-,17+,18+,20-/m0/s1

Calculated Properties

ALogP:

2.951 lipophilicity

TPSA:

60.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003745

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22868

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds