SCS-C003613

7-deacetylpyripyropene A

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

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

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

541.6 Da

Threshold ≤ 500

ALogP

3.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H35NO9

Molecular Weight:

541.5970 Da

SMILES:

CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O

InChIKey:

                        LGGJSHGJCMYMKU-CALNWBCTSA-N
                        
                    

InChI:

InChI=1S/C29H35NO9/c1-15(31)36-14-28(4)20-12-21(33)29(5)25(27(20,3)9-8-22(28)37-16(2)32)24(34)23-19(39-29)11-18(38-26(23)35)17-7-6-10-30-13-17/h6-7,10-11,13,20-22,24-25,33-34H,8-9,12,14H2,1-5H3/t20-,21+,22+,24+,25-,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

3.184 lipophilicity

TPSA:

145.39 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5862 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003613

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27435

Biological Activity Data

No bioactivity data available for this compound.

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