SCS-C004604

aspewentin F

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: 10.1021/acs.jnatprod.5b01153 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.4 Da

Threshold ≤ 500

ALogP

2.94

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)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(O)[C@H]2CC1

InChIKey:

                        AURMIPBPIOKVRR-BIGGFVEDSA-N
                        
                    

InChI:

InChI=1S/C19H26O3/c1-5-18(4)8-6-13-12(11-18)14(20)10-15-17(2,3)16(21)7-9-19(13,15)22/h5,10-11,13,16,21-22H,1,6-9H2,2-4H3/t13-,16+,18-,19-/m0/s1

Calculated Properties

ALogP:

2.936 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-C004604

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: CMNPD27358

Biological Activity Data

No bioactivity data available for this compound.

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