SCS-C004214

15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione

Pathway: Polyketides | Shikimates and Phenylpropanoids

Chemical Structure

Structure of 15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione

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Source Information

Lasiodiplodia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Botryosphaeriaceae Genus Lasiodiplodia Species NA

Gaoqiao Mangrove

DOI: 10.1080/14786419.2015.1062762 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

2.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22O5

Molecular Weight:

306.3600 Da

SMILES:

COC1=CC(=O)C(=O)C2=C1C(=O)O[C@H](C)CCCCCCC2

InChIKey:

                        OUUDLJZSQWAFTF-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3/t11-/m1/s1

Calculated Properties

ALogP:

2.641 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5882 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004214

NPClassifier Pathway:

Polyketides Shikimates and Phenylpropanoids

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 CMNPD: CMNPD27657

Biological Activity Data

No bioactivity data available for this compound.

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