SCS-C004122

sesterstamide

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

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Source Information

Hyrtios sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species NA

Luoji Island

DOI: 10.1177/1934578x1400900608 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

399.6 Da

Threshold ≤ 500

ALogP

4.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H37NO3

Molecular Weight:

399.5750 Da

SMILES:

CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(CC[C@H]4[C@]3(C)CC[C@@H]12)C(=O)NC5=O

InChIKey:

                        OTTQUFPARHXAJM-PBIGBEEISA-N
                        
                    

InChI:

InChI=1S/C25H37NO3/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(29)26-20(14)28)25(16,5)18(27)13-17(23)24/h15-18,27H,6-13H2,1-5H3,(H,26,28,29)/t15-,16-,17+,18+,23-,24-,25+/m0/s1

Calculated Properties

ALogP:

4.369 lipophilicity

TPSA:

66.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004122

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: CMNPD25318

Biological Activity Data

No bioactivity data available for this compound.

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