SCS-C005463

aspewentin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Pimarane and Isopimarane diterpenoids

Chemical Structure

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Source Information

Aspergillus wentii (NA)

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

Guangdong coast

DOI: 10.1021/np401047w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

4.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O2

Molecular Weight:

284.3990 Da

SMILES:

C=C[C@@]1(C)CCc2c3c(cc(O)c2C1=O)C(C)(C)CCC3

InChIKey:

                        WENUQQQZXYZRPA-IBGZPJMESA-N
                        
                    

InChI:

InChI=1S/C19H24O2/c1-5-19(4)10-8-13-12-7-6-9-18(2,3)14(12)11-15(20)16(13)17(19)21/h5,11,20H,1,6-10H2,2-4H3/t19-/m0/s1

Calculated Properties

ALogP:

4.327 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005463

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pimarane and Isopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24628

Biological Activity Data

No bioactivity data available for this compound.

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