SCS-C001779

Diaporol I

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Brasilane sesquiterpenoids

Chemical Structure

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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

254.4 Da

Threshold ≤ 500

ALogP

3.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O3

Molecular Weight:

254.3600 Da

SMILES:

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

InChIKey:

                        VYGRCVWARMYZPO-IDTSFGKNSA-N
                        
                    

InChI:

InChI=1S/C15H26O3/c1-13(2)7-5-8-14(3)10(13)6-9-15(4,18)11(14)12(16)17/h10-11,18H,5-9H2,1-4H3,(H,16,17)/t10-,11+,14-,15+/m0/s1

Calculated Properties

ALogP:

3.065 lipophilicity

TPSA:

57.53 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-C001779

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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