SCS-C002674

ustusol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus ustus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus ustus

Wenchang

DOI: 10.1021/np900268z · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

1.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H28O4

Molecular Weight:

284.3960 Da

SMILES:

CO[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12

InChIKey:

                        ZPHNAEGQIWXWGS-BFJAYTPKSA-N
                        
                    

InChI:

InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1

Calculated Properties

ALogP:

1.490 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002674

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18734

Biological Activity Data

No bioactivity data available for this compound.

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