SCS-C000191

chondrosterin D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Hirsutane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Chondrostereum sp. (NA)

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

South China Sea

DOI: 10.3390/md10030627 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

246.3 Da

Threshold ≤ 500

ALogP

2.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O3

Molecular Weight:

246.3000 Da

SMILES:

C[C@H]1C(=O)C[C@@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@@]21C

InChIKey:

                        SWDVSGDRGHLMOB-HQMDJKHHSA-N
                        
                    

InChI:

InChI=1S/C15H18O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8H,5-6H2,1-4H3/t7-,8+,15+/m0/s1

Calculated Properties

ALogP:

2.096 lipophilicity

TPSA:

51.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000191

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

Biological Activity Data

No bioactivity data available for this compound.

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