SCS-C000196

hirsutanol E

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

South China Sea

DOI: 10.1080/14786419.2017.1389935 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

1.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

C=C1[C@@H](O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C

InChIKey:

                        PSEULUATZOYLED-SIGLWIIPSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h10-11,16-18H,1,5-8H2,2-4H3/t10-,11-,13-,14-,15-/m0/s1

Calculated Properties

ALogP:

1.616 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000196

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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