SCS-C007268

ximaoglaucumin F

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

362.5 Da

Threshold ≤ 500

ALogP

4.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

CC(=O)OC/C1=C\CC/C(C)=C/CC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](C1)O2

InChIKey:

                        KOPSTNGBGLVDSM-WSGDGMQHSA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-15(2)19-13-21-22(5,24)11-7-9-16(3)8-6-10-18(12-20(19)26-21)14-25-17(4)23/h9-10,13,15,20-21,24H,6-8,11-12,14H2,1-5H3/b16-9+,18-10-/t20-,21-,22+/m0/s1

Calculated Properties

ALogP:

4.487 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007268

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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