SCS-C004351

brasilianoid E

Pathway: Polyketides | Terpenoids Superclass: Diterpenoids | Meroterpenoids

Chemical Structure

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Source Information

Penicillium brasilianum (fungus)

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

Weizhou Island

DOI: 10.3389/fchem.2018.00314 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.6 Da

Threshold ≤ 500

ALogP

2.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H38O7

Molecular Weight:

462.5830 Da

SMILES:

C=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)OC)[C@@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O

InChIKey:

                        DZWRLKXOLCEPOT-UAURMHOTSA-N
                        
                    

InChI:

InChI=1S/C26H38O7/c1-14-23(6)13-17-22(5,11-10-18(27)32-8)16(21(3,4)30)9-12-24(17,7)25(14)20(29)33-15(2)26(25,31)19(23)28/h15-17,30-31H,1,9-13H2,2-8H3/t15-,16-,17+,22-,23-,24+,25+,26-/m1/s1

Calculated Properties

ALogP:

2.961 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004351

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Diterpenoids Meroterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30633

Biological Activity Data

No bioactivity data available for this compound.

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