SCS-C005406

aspewentin A

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

Yaozhou Island

DOI: 10.1021/np401047w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

270.4 Da

Threshold ≤ 500

ALogP

4.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O

Molecular Weight:

270.4160 Da

SMILES:

C=C[C@@]1(C)CCc2c(c(O)cc3c2CCCC3(C)C)C1

InChIKey:

                        XEPZBLVFVODCNB-IBGZPJMESA-N
                        
                    

InChI:

InChI=1S/C19H26O/c1-5-19(4)10-8-13-14-7-6-9-18(2,3)16(14)11-17(20)15(13)12-19/h5,11,20H,1,6-10,12H2,2-4H3/t19-/m0/s1

Calculated Properties

ALogP:

4.687 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5789 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005406

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: CMNPD24627

Biological Activity Data

No bioactivity data available for this compound.

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