SCS-C001479

2α-Acetoxystachybotrylactam acetate

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids | Sesquiterpenoids Class: Drimane sesquiterpenoids | Spriromeroterpenoids | Tetraketide meroterpenoids

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Chemical Structure

Structure of 2α-Acetoxystachybotrylactam acetate

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Stachybotrys sp. SCSIO 40434 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species NA

South China Sea

DOI: 10.1016/j.fitote.2021.104937 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

485.6 Da

Threshold ≤ 500

ALogP

3.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H35NO7

Molecular Weight:

485.5770 Da

SMILES:

CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1OC(C)=O

InChIKey:

                        QBNJJIMKFSSAPW-YGFPNUNZSA-N
                        
                    

InChI:

InChI=1S/C27H35NO7/c1-13-7-8-21-25(4,5)23(34-15(3)30)20(33-14(2)29)11-26(21,6)27(13)10-17-19(31)9-16-18(22(17)35-27)12-28-24(16)32/h9,13,20-21,23,31H,7-8,10-12H2,1-6H3,(H,28,32)/t13-,20+,21+,23-,26+,27-/m1/s1

Calculated Properties

ALogP:

3.655 lipophilicity

TPSA:

111.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001479

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids Spriromeroterpenoids Tetraketide meroterpenoids

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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