SCS-C003765

chondrosterin I

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Hirsutane sesquiterpenoids

Chemical Structure

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Source Information

Chondrostereum sp. (NA)

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Agaricales Family Cyphellaceae Genus Chondrostereum Species NA

Sanya Bay

DOI: 10.3390/md12010167 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.3 Da

Threshold ≤ 500

ALogP

2.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3220 Da

SMILES:

CC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C(=O)O)=C3[C@@H]2C1

InChIKey:

                        APVSRGRSDSBWMN-FTGAXOIBSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,15+/m1/s1

Calculated Properties

ALogP:

2.803 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003765

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Hirsutane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24540

Biological Activity Data

No bioactivity data available for this compound.

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