SCS-C001687

MT-1

Chemical Structure

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Source Information

Penicillium citrinum HL-5126 (NA)

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

South China Sea

DOI: 10.1038/ja.2017.52 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

1134.2 Da

Threshold ≤ 500

ALogP

7.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C54H66Cl2N10O9S2

Molecular Weight:

1134.2000 Da

SMILES:

Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2

InChIKey:

                        JNSLBXJNVHYNNW-NDOUMJCMSA-N
                        
                    

InChI:

InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m1/s1

Calculated Properties

ALogP:

7.742 lipophilicity

TPSA:

208.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (6 aromatic)

Chiral Centers:

Fsp³:

0.4815 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001687

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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