SCS-C003685

bicycloalternarene C

Pathway: Terpenoids Superclass: Meroterpenoids Class: Prenyl quinone meroterpenoids

Chemical Structure

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Source Information

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Sanya

DOI: 10.1021/np4005757 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.5 Da

Threshold ≤ 500

ALogP

3.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O6

Molecular Weight:

378.4650 Da

SMILES:

C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CC/C=C(\C)C(=O)O

InChIKey:

                        QETAPCLLJJFFKU-IBHBTLNGSA-N
                        
                    

InChI:

InChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(24)25)7-5-11-21(3,26)18-12-15-16(22)9-10-17(23)19(15)27-18/h7-8,17-18,23,26H,4-6,9-12H2,1-3H3,(H,24,25)/b13-7+,14-8+/t17-,18+,21+/m1/s1

Calculated Properties

ALogP:

3.042 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003685

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Prenyl quinone meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23322

Biological Activity Data

No bioactivity data available for this compound.

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