SCS-C003791

sarglaucol

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton glaucum (NA)

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

Sanya Bay

DOI: 10.1080/14786419.2012.701211 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C=C(C)/C1=C/C=C(\C)CC/C=C(\C)CC[C@@H](O)[C@](C)(O)CC1

InChIKey:

                        HRWKDFWXYPOTOE-RLFZEKDQSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15(2)18-11-9-16(3)7-6-8-17(4)10-12-19(21)20(5,22)14-13-18/h8-9,11,19,21-22H,1,6-7,10,12-14H2,2-5H3/b16-9+,17-8+,18-11+/t19-,20-/m1/s1

Calculated Properties

ALogP:

4.848 lipophilicity

TPSA:

40.46 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-C003791

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 CMNPD: CMNPD24025

Biological Activity Data

No bioactivity data available for this compound.

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