SCS-C003885

aragusterol I

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Xestospongia testudinaria (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species Xestospongia testudinaria

Nansha Islands

DOI: 10.1021/np400288j · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

446.7 Da

Threshold ≤ 500

ALogP

5.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H50O3

Molecular Weight:

446.7160 Da

SMILES:

C[C@H](CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)[C@@H]1C[C@H]1C

InChIKey:

                        NCYUMBBBJLNRMB-KZOJDCPESA-N
                        
                    

InChI:

InChI=1S/C29H50O3/c1-17(22-14-18(22)2)10-13-28(4,32)25-9-8-23-21-7-6-19-15-20(30)11-12-27(19,3)24(21)16-26(31)29(23,25)5/h17-26,30-32H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1

Calculated Properties

ALogP:

5.800 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003885

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23916

Biological Activity Data

No bioactivity data available for this compound.

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