SCS-C003638

tricycloalternarene A

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

348.5 Da

Threshold ≤ 500

ALogP

3.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O4

Molecular Weight:

348.4830 Da

SMILES:

CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@]12CC1=C(O2)[C@H](O)CCC1=O

InChIKey:

                        LWDAODLUJBKNKG-CTINQRGJSA-N
                        
                    

InChI:

InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1

Calculated Properties

ALogP:

3.667 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003638

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: CMNPD23319

Biological Activity Data

No bioactivity data available for this compound.

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