SCS-C008186

microascone E

Pathway: Terpenoids

Chemical Structure

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Source Information

Microascus sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Microascus Species Microascus sp.

Offshore Hainan Island · 18°11'N, 109°25'E

DOI: 10.1021/acs.jnatprod.3c00984 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

547.7 Da

Threshold ≤ 500

ALogP

5.69

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:

C34H45NO5

Molecular Weight:

547.7360 Da

SMILES:

COC(=O)CC(=O)[C@@H]1[C@H]2[C@H](Oc3ccc(CC(N)=O)cc3)[C@H]3[C@@H](C[C@H](C)C[C@@H]3C)[C@@H]2C(C)=C2[C@@H](C)C(C)=C[C@@]21C

InChIKey:

                        IGAPLVZHPJQONP-IRLXTDBOSA-N
                        
                    

InChI:

InChI=1S/C34H45NO5/c1-17-12-18(2)28-24(13-17)29-21(5)31-20(4)19(3)16-34(31,6)32(25(36)15-27(38)39-7)30(29)33(28)40-23-10-8-22(9-11-23)14-26(35)37/h8-11,16-18,20,24,28-30,32-33H,12-15H2,1-7H3,(H2,35,37)/t17-,18+,20+,24-,28-,29+,30+,32-,33-,34+/m1/s1

Calculated Properties

ALogP:

5.687 lipophilicity

TPSA:

95.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008186

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

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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