SCS-C002943

dysideasterol E

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane steroids

Chemical Structure

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Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Hainan Island

DOI: 10.1002/hlca.200590009 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

518.7 Da

Threshold ≤ 500

ALogP

4.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H50O6

Molecular Weight:

518.7350 Da

SMILES:

CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@]34O[C@@H]4C[C@]12C)C(C)C

InChIKey:

                        JNXVGPYSMFODNL-VUUMXEESSA-N
                        
                    

InChI:

InChI=1S/C31H50O6/c1-7-21(18(2)3)9-8-19(4)23-10-11-24-25-14-26(36-20(5)33)30(35)15-22(34)12-13-29(30,17-32)31(25)27(37-31)16-28(23,24)6/h14,18-19,21-24,26-27,32,34-35H,7-13,15-17H2,1-6H3/t19-,21?,22+,23-,24+,26+,27-,28-,29-,30+,31+/m1/s1

Calculated Properties

ALogP:

4.785 lipophilicity

TPSA:

99.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9032 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002943

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15225

Biological Activity Data

No bioactivity data available for this compound.

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