SCS-C002038

apo-9'-fucoxanthinone

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

Chemical Structure

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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

Sarcophyton mililatensis (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton mililatensis

Weizhou Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.3 Da

Threshold ≤ 500

ALogP

2.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O4

Molecular Weight:

266.3370 Da

SMILES:

CC(=O)C=C=C1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)O

InChIKey:

                        OLSFSBZBHVQLQE-ULFJVPDTSA-N
                        
                    

InChI:

InChI=1S/C15H22O4/c1-10(16)6-7-13-14(3,4)8-12(19-11(2)17)9-15(13,5)18/h6,12,18H,8-9H2,1-5H3/t7?,12-,15+/m0/s1

Calculated Properties

ALogP:

2.160 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002038

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids (β-) Megastigmanes

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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