SCS-C007026

3β-hydroxy-5α,6α-epoxy-7-megastigmen-9-one

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids (β-)

Chemical Structure

Structure of 3β-hydroxy-5α,6α-epoxy-7-megastigmen-9-one

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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.

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Source Information

Rumphella sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Isididae Genus Rumphella Species Rumphella sp.

South China Sea · -15 m

DOI: 10.1016/j.steroids.2019.108558 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

1.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O3

Molecular Weight:

224.3000 Da

SMILES:

CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C

InChIKey:

                        VYKLRWGPNUVKNC-BJEXPOHKSA-N
                        
                    

InChI:

InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m1/s1

Calculated Properties

ALogP:

1.840 lipophilicity

TPSA:

49.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007026

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids (β-)

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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