SCS-C005169

sarcophyocrassolide A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton crassocaule (NA)

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

Nanwan, Pingtung

DOI: 10.1002/cjoc.20030211123 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

366.5 Da

Threshold ≤ 500

ALogP

3.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O6

Molecular Weight:

366.4540 Da

SMILES:

C=C1C(=O)O[C@H]2C[C@@](C)(O)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12

InChIKey:

                        GUFZVUQDMUFCHU-WYOKKKNASA-N
                        
                    

InChI:

InChI=1S/C20H30O6/c1-13-14-11-16-20(4,25-16)10-6-9-19(3,26-23)8-5-7-18(2,22)12-15(14)24-17(13)21/h6,9,14-16,22-23H,1,5,7-8,10-12H2,2-4H3/b9-6+/t14-,15-,16+,18-,19-,20+/m0/s1

Calculated Properties

ALogP:

3.151 lipophilicity

TPSA:

88.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005169

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: CMNPD13641

Biological Activity Data

No bioactivity data available for this compound.

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