SCS-C007264

ximaoglaucumin 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

346.5 Da

Threshold ≤ 500

ALogP

5.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H34O3

Molecular Weight:

346.5110 Da

SMILES:

C=C1CC/C=C(\C)C[C@H](OC(C)=O)/C(C(C)C)=C\C=C(/C)CC[C@H]1O

InChIKey:

                        FZFFLRDSTFFUFS-QODVYTLPSA-N
                        
                    

InChI:

InChI=1S/C22H34O3/c1-15(2)20-12-10-16(3)11-13-21(24)18(5)9-7-8-17(4)14-22(20)25-19(6)23/h8,10,12,15,21-22,24H,5,7,9,11,13-14H2,1-4,6H3/b16-10+,17-8+,20-12-/t21-,22+/m1/s1

Calculated Properties

ALogP:

5.274 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007264

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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