SCS-C001378

Diacardiol B

Pathway: Terpenoids

Chemical Structure

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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

Diacarnus megaspinorhabdosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Podospongiidae Genus Diacarnus Species Diacarnus megaspinorhabdosa

Yongxing Island

DOI: 10.3390/md12084399 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.5 Da

Threshold ≤ 500

ALogP

3.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H36O4

Molecular Weight:

340.5040 Da

SMILES:

COC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCC1=C(C)CCCC1(C)C

InChIKey:

                        MQJKJXDCFQMCGC-WRWLIDTKSA-N
                        
                    

InChI:

InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3/t15-,17-,20-/m1/s1

Calculated Properties

ALogP:

3.994 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001378

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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