SCS-C004429

aspewentin K

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

South China Sea

DOI: 10.3390/md16110440 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.4 Da

Threshold ≤ 500

ALogP

3.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O3

Molecular Weight:

302.4140 Da

SMILES:

C=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@H]1O

InChIKey:

                        LPJQROAWMVXSMD-NEWSRXKRSA-N
                        
                    

InChI:

InChI=1S/C19H26O3/c1-5-18(4)10-7-12-15(16(18)21)13(20)11-14-17(2,3)8-6-9-19(12,14)22/h5,11,16,21-22H,1,6-10H2,2-4H3/t16-,18+,19+/m1/s1

Calculated Properties

ALogP:

3.080 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004429

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: CMNPD30425

Biological Activity Data

No bioactivity data available for this compound.

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