SCS-C003596

scalarester

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

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

Sanya

DOI: 10.1515/znb-2010-0513 · Zeitschrift für Naturforschung B

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.6 Da

Threshold ≤ 500

ALogP

5.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H42O5

Molecular Weight:

458.6390 Da

SMILES:

COC(=O)C1=CC[C@@H]2[C@](C)([C@@H](OC(C)=O)CC3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@H]1C=O

InChIKey:

                        HHSLOHOQYOPZSB-DNWDTHPSSA-N
                        
                    

InChI:

InChI=1S/C28H42O5/c1-17(30)33-23-15-22-26(4)13-8-12-25(2,3)20(26)11-14-27(22,5)21-10-9-18(24(31)32-7)19(16-29)28(21,23)6/h9,16,19-23H,8,10-15H2,1-7H3/t19-,20-,21-,22?,23-,26-,27-,28+/m0/s1

Calculated Properties

ALogP:

5.511 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8214 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003596

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Scalarane sesterterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20289

Biological Activity Data

No bioactivity data available for this compound.

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