SCS-C004401

aspewentin H

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

3.15

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)CCc2c3c(cc(O)c2[C@@H]1O)C(C)(C)[C@H](O)CC3

InChIKey:

                        JTSCFAASGVXBPT-AYBZRNKSSA-N
                        
                    

InChI:

InChI=1S/C19H26O3/c1-5-19(4)9-8-12-11-6-7-15(21)18(2,3)13(11)10-14(20)16(12)17(19)22/h5,10,15,17,20-22H,1,6-9H2,2-4H3/t15-,17+,19+/m1/s1

Calculated Properties

ALogP:

3.149 lipophilicity

TPSA:

60.69 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-C004401

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: CMNPD27360

Biological Activity Data

No bioactivity data available for this compound.

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