SCS-C005579

peaurantiogriseol A

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains | Monacolins and Monacolin derivatives

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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.

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Source Information

Penicillium aurantiogriseum (NA)

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

Qi'ao Mangrove Nature Reserve

DOI: 10.3390/md13106306 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.4 Da

Threshold ≤ 500

ALogP

2.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H26O3

Molecular Weight:

266.3810 Da

SMILES:

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

InChIKey:

                        QICPCLSKODQDII-RNUZFXTQSA-N
                        
                    

InChI:

InChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1

Calculated Properties

ALogP:

2.173 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005579

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains Monacolins and Monacolin derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26328

Biological Activity Data

No bioactivity data available for this compound.

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