SCS-C001188

aspochalasin A1

Chemical Structure

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Source Information

Aspergillus elegans ZJ-2008010 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus elegans

Weizhou Island

DOI: 10.3390/md11062054 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

709.0 Da

Threshold ≤ 500

ALogP

9.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C46H64N2O4

Molecular Weight:

709.0280 Da

SMILES:

CC1=C[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]2(OC(=O)CC[C@H](O)C2=C[C@H](C)[C@]3(C)CCC[C@H](C)[C@H]3C2=C[C@H](C)CCC(C)C)C(C)=C[C@@H]1C

InChIKey:

                        GZRAFSOTNAUBFX-IJEMPJQFSA-N
                        
                    

InChI:

InChI=1S/C46H64N2O4/c1-27(2)16-17-28(3)21-37-36(24-32(7)45(9)20-12-13-29(4)43(37)45)41(49)18-19-42(50)52-46-33(8)22-30(5)31(6)23-38(46)40(48-44(46)51)25-34-26-47-39-15-11-10-14-35(34)39/h10-11,14-15,21-24,26-30,32,38,40-41,43,47,49H,12-13,16-20,25H2,1-9H3,(H,48,51)/t28-,29+,30+,32+,38+,40+,41+,43+,45+,46-/m1/s1

Calculated Properties

ALogP:

9.808 lipophilicity

TPSA:

91.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001188

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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