SCS-C003875

petrosterol-3,6-dione

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Ianthella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Ianthellidae Genus Ianthella Species NA

Nanyi Island

DOI: 10.1016/j.bmcl.2009.06.097 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.7 Da

Threshold ≤ 500

ALogP

7.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H44O2

Molecular Weight:

424.6690 Da

SMILES:

C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@H]1C

InChIKey:

                        PEVBPRIVSRIENZ-CAIFUOAHSA-N
                        
                    

InChI:

InChI=1S/C29H44O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-16-27(31)26-15-20(30)10-12-29(26,5)25(22)11-13-28(23,24)4/h15,17-19,21-25H,6-14,16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24+,25+,28-,29-/m1/s1

Calculated Properties

ALogP:

7.022 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003875

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: CMNPD19262

Biological Activity Data

No bioactivity data available for this compound.

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