SCS-C005428

suberosoid

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

Chemical Structure

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Source Information

Subergorgia suberosa (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

Yaozhou Island

DOI: 10.1080/14786419.2016.1190720 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

C=C1C=CC(=O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12

InChIKey:

                        YDANCEIYLMDJPP-LALPHHSUSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5-6,11-12,17H,1,7-9H2,2-4H3/t11-,12-,15-/m1/s1

Calculated Properties

ALogP:

2.875 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005428

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28135

Biological Activity Data

No bioactivity data available for this compound.

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