SCS-C005141

sarcophytolin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum sarcophytoides (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum sarcophytoides

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

476.6 Da

Threshold ≤ 500

ALogP

4.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H36O8

Molecular Weight:

476.5660 Da

SMILES:

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

InChIKey:

                        HBXZGJYKFRYIFQ-NBGGPTHLSA-N
                        
                    

InChI:

InChI=1S/C26H36O8/c1-16(2)20-12-11-17(3)13-22(33-18(4)27)14-21(25(29)31-6)9-8-10-23(26(30)32-7)24(15-20)34-19(5)28/h10-12,14,16,22,24H,8-9,13,15H2,1-7H3/b17-11+,20-12+,21-14-,23-10-/t22-,24+/m1/s1

Calculated Properties

ALogP:

4.151 lipophilicity

TPSA:

105.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005141

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: CMNPD20429

Biological Activity Data

No bioactivity data available for this compound.

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