SCS-C005007

penicitrinol G

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Download: SDF SMILES

Source Information

Penicillium citrinum (NA)

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

South China Sea

DOI: 10.1080/14786419.2013.843177 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

558.6 Da

Threshold ≤ 500

ALogP

4.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBD) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C29H34O11

Molecular Weight:

558.5800 Da

SMILES:

Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2CC(=O)C[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21

InChIKey:

                        PZFJKTQWZZKJTQ-JOWVOVKWSA-N
                        
                    

InChI:

InChI=1S/C29H34O11/c1-9-13(5)39-16(20-18(9)11(3)24(31)22(26(20)33)28(35)36)7-15(30)8-17-21-19(10(2)14(6)40-17)12(4)25(32)23(27(21)34)29(37)38/h9-10,13-14,16-17,31-34H,7-8H2,1-6H3,(H,35,36)(H,37,38)/t9-,10-,13-,14-,16-,17-/m1/s1

Calculated Properties

ALogP:

4.698 lipophilicity

TPSA:

191.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4828 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005007

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: CMNPD24730

Biological Activity Data

No bioactivity data available for this compound.

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