SCS-C005578

peaurantiogriseol B

Pathway: Polyketides Superclass: Cyclic polyketides Class: Monacolins and Monacolin derivatives

Chemical Structure

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

InChIKey:

                        VWJYVZMBUDAVGY-YGJAXBLXSA-N
                        
                    

InChI:

InChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1

Calculated Properties

ALogP:

2.175 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-C005578

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Monacolins and Monacolin derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26329

Biological Activity Data

No bioactivity data available for this compound.

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