SCS-C007274

alcyonol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton glaucum (NA)

Original source name: Sarcophyton glaucum | S. glaucum

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

South China Sea · -20 m

DOI: 10.1016/j.bmc.2021.116139 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

C/C1=C\C=C(\C(C)C)CC/C(C)=C/CCC(C)(O)/C=C/C1

InChIKey:

                        WXPGJQNYJATMQH-XJXMJBJISA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-16(2)19-12-10-17(3)8-6-14-20(5,21)15-7-9-18(4)11-13-19/h6,9-10,12,14,16,21H,7-8,11,13,15H2,1-5H3/b14-6+,17-10+,18-9+,19-12+

Calculated Properties

ALogP:

5.733 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007274

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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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