SCS-C003999

sarelengan D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton elegans (NA)

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

Xisha Islands

DOI: 10.3390/md15040085 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.5 Da

Threshold ≤ 500

ALogP

2.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O5

Molecular Weight:

350.4550 Da

SMILES:

CC(C)[C@@]1(O)/C=C/[C@@](C)(O)CCC(=O)[C@@]2(C)CCC=C(CC1)C(=O)O2

InChIKey:

                        ZRSVCIGMOMWILW-RPJICSBVSA-N
                        
                    

InChI:

InChI=1S/C20H30O5/c1-14(2)20(24)11-7-15-6-5-9-19(4,25-17(15)22)16(21)8-10-18(3,23)12-13-20/h6,12-14,23-24H,5,7-11H2,1-4H3/b13-12+/t18-,19+,20-/m0/s1

Calculated Properties

ALogP:

2.846 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003999

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: CMNPD29677

Biological Activity Data

No bioactivity data available for this compound.

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