SCS-C004439

asperterpenol A

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1021/ol4007726 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

358.6 Da

Threshold ≤ 500

ALogP

6.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H42O

Molecular Weight:

358.6100 Da

SMILES:

C/C1=C2\CC[C@H](C)[C@@H]2[C@@H](O)[C@@]2(C)CC[C@]3(C)CCC(C)(C)C[C@H]3[C@@H]2CC1

InChIKey:

                        AKSFJIXKSLGFLQ-AGZNNSGRSA-N
                        
                    

InChI:

InChI=1S/C25H42O/c1-16-8-10-19-20-15-23(3,4)11-12-24(20,5)13-14-25(19,6)22(26)21-17(2)7-9-18(16)21/h17,19-22,26H,7-15H2,1-6H3/b18-16-/t17-,19-,20-,21-,22+,24-,25-/m0/s1

Calculated Properties

ALogP:

6.753 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004439

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23558

Biological Activity Data

No bioactivity data available for this compound.

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