SCS-C005144

sarcophytosterol

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

Structure of sarcophytosterol

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Armillaria sp. (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Agaricales Family Physalacriaceae Genus Armillaria Species NA

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Aspilia laevissima (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Asterales Family Asteraceae Genus Aspilia Species Aspilia laevissima

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Carex nigra (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Poales Family Cyperaceae Genus Carex Species Carex nigra

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Ceratium reticulatum (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom NA Phylum Alveolata Class Dinophyceae Order Gonyaulacales Family Ceratiaceae Genus Ceratium Species Ceratium reticulatum

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Cynoglossum gansuense (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Boraginales Family Boraginaceae Genus Cynoglossum Species Cynoglossum gansuense

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Hymenocallis littoralis (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Asparagales Family Amaryllidaceae Genus Hymenocallis Species Hymenocallis littoralis

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Laburnum alpinum (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Fabales Family Fabaceae Genus Laburnum Species Laburnum alpinum

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Lobophytum sarcophytoides (NA)

Original source name: Armillaria novae-zelandiae|Aspilia laevissima|Carex nigra|Ceratium reticulatum|Cynoglossum gansuense|Hymenocallis littoralis|Laburnum alpinum|Lobophytum sarcophytoides

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum sarcophytoides

Dongsha Atoll

DOI: 10.1016/j.tet.2010.06.094 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

6.92

Threshold ≤ 5

H-Bond Donors

2

Threshold ≤ 5

H-Bond Acceptors

2

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O2

Molecular Weight:

428.7010 Da

SMILES:

CC(C)[C@@H](C)[C@H](C)C[C@@](C)(O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        IRLJYXHINXXWKC-GHZBUWTKSA-N
                        
                    

InChI:

InChI=1S/C29H48O2/c1-18(2)20(4)19(3)17-29(7,31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3/t19-,20-,22+,23+,24+,25+,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

6.916 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

2

H-Bond Acceptors:

2

Rotatable Bonds:

5

Ring Count:

4 (0 aromatic)

Chiral Centers:

9

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005144

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

No

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20505

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds