SCS-C004643

suberoretisteroid A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

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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

Annella reticulata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Annella Species Annella reticulata

South China Sea

DOI: 10.1002/hlca.200490299 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

4.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H44O6

Molecular Weight:

488.6650 Da

SMILES:

CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(C(C)(C)O)C[C@@H](O)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@@H]32)C1

InChIKey:

                        MYFXLNCTJCGURQ-HAYBHOPZSA-N
                        
                    

InChI:

InChI=1S/C29H44O6/c1-16(30)33-18-9-11-26(4)17(13-18)7-8-19-20(26)10-12-27(5)21(19)14-22-24(27)28(6)23(31)15-29(34-22,35-28)25(2,3)32/h7,18-24,31-32H,8-15H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26-,27-,28-,29-/m0/s1

Calculated Properties

ALogP:

4.513 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004643

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15431

Biological Activity Data

No bioactivity data available for this compound.

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