SCS-C004638

aspewentin M

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

316.4 Da

Threshold ≤ 500

ALogP

3.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

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

InChIKey:

                        XSLDQHGHXMMWHY-HOJAQTOUSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-6-19(4)11-8-13-16(17(19)23-5)14(21)12-15-18(2,3)9-7-10-20(13,15)22/h6,12,17,22H,1,7-11H2,2-5H3/t17-,19+,20+/m1/s1

Calculated Properties

ALogP:

3.734 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004638

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: CMNPD30427

Biological Activity Data

No bioactivity data available for this compound.

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