SCS-C001772

Diaporol B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Brasilane sesquiterpenoids

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

Diaporthe sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species NA

South China Sea

DOI: 10.1021/np3004112 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

270.4 Da

Threshold ≤ 500

ALogP

1.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O4

Molecular Weight:

270.3600 Da

SMILES:

CC1(C)C(=O)CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@]12O

InChIKey:

                        UVZJNSNTYDRWNA-JUDXGUMMSA-N
                        
                    

InChI:

InChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1

Calculated Properties

ALogP:

1.266 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001772

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Brasilane sesquiterpenoids

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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