SCS-C007562

12-Hydroxydeoxaphomin C

Chemical Structure

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Source Information

Curvularia verruculosa CS-129 (deep-sea endozoic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia verruculosa

South China Sea

DOI: 10.1002/cbdv.202200550 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

473.6 Da

Threshold ≤ 500

ALogP

4.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C30H35NO4

Molecular Weight:

473.6130 Da

SMILES:

Cc1c(CO)cc2c3c1[C@H](Cc1ccccc1)NC(=O)C3C(=O)/C=C\C(O)CCCC(C)C/C=C/2

InChIKey:

                        OTSAIBPANNVZSP-XIGNYMBVSA-N
                        
                    

InChI:

InChI=1S/C30H35NO4/c1-19-8-6-12-22-17-23(18-32)20(2)27-25(16-21-10-4-3-5-11-21)31-30(35)29(28(22)27)26(34)15-14-24(33)13-7-9-19/h3-6,10-12,14-15,17,19,24-25,29,32-33H,7-9,13,16,18H2,1-2H3,(H,31,35)/b12-6+,15-14-/t19?,24?,25-,29?/m0/s1

Calculated Properties

ALogP:

4.694 lipophilicity

TPSA:

86.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007562

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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