SCS-C004804

7-carboxypenicitrinol C

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

unidentified family Xylariaceae (NA)

Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus NA Species NA

South China Sea

DOI: 10.3390/md11051718 · Marine Drugs

Unknown-fungus sp. SCSGAF 0086 (NA)

Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

South China Sea

DOI: 10.3390/md11051718 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

308.3 Da

Threshold ≤ 500

ALogP

2.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O6

Molecular Weight:

308.3300 Da

SMILES:

CC(=O)C[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21

InChIKey:

                        PKONROABJCPGSC-QNSHHTMESA-N
                        
                    

InChI:

InChI=1S/C16H20O6/c1-6(17)5-10-12-11(7(2)9(4)22-10)8(3)14(18)13(15(12)19)16(20)21/h7,9-10,18-19H,5H2,1-4H3,(H,20,21)/t7-,9-,10+/m1/s1

Calculated Properties

ALogP:

2.647 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004804

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23530

Biological Activity Data

No bioactivity data available for this compound.

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