SCS-C003642

deacetylsesquiterpene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Neosartorya pseudofischeri (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Neosartorya Species Neosartorya pseudofischeri

Sanya

DOI: 10.3390/md14010018 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

1.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](O)[C@@H]2O

InChIKey:

                        HDMGZVUWLBSYIE-ZAQNNHEOSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-8(2)11-6-5-10(4)15(18)12(11)7-9(3)13(16)14(15)17/h7,10-14,16-18H,1,5-6H2,2-4H3/t10-,11+,12-,13-,14+,15-/m1/s1

Calculated Properties

ALogP:

1.638 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003642

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27434

Biological Activity Data

No bioactivity data available for this compound.

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