SCS-C005357

(+)-cyclopenol

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Benzodiazepine alkaloids

Chemical Structure

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Source Information

Penicillium sclerotiorum (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sclerotiorum

Zhanjiang

DOI: 10.1080/10286020.2014.911290 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.3 Da

Threshold ≤ 500

ALogP

1.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14N2O4

Molecular Weight:

310.3100 Da

SMILES:

CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@H]2c1cccc(O)c1

InChIKey:

                        BDDNYDPRCCDQQJ-WMLDXEAASA-N
                        
                    

InChI:

InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m0/s1

Calculated Properties

ALogP:

1.884 lipophilicity

TPSA:

82.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005357

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Benzodiazepine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24907

Biological Activity Data

No bioactivity data available for this compound.

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