SCS-C007023

xidaosteroid 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

Rumphella sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Isididae Genus Rumphella Species Rumphella sp.

South China Sea · -15 m

DOI: 10.1016/j.steroids.2019.108558 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.7 Da

Threshold ≤ 500

ALogP

7.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O3

Molecular Weight:

444.7000 Da

SMILES:

C=C(C[C@@H](C)[C@H](C)C(C)C)[C@@]1(OO)CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChIKey:

                        NRNCFLCPJOOIIQ-FYVPVTSLSA-N
                        
                    

InChI:

InChI=1S/C29H48O3/c1-18(2)21(5)19(3)16-20(4)29(32-31)15-12-26-24-9-8-22-17-23(30)10-13-27(22,6)25(24)11-14-28(26,29)7/h8,18-19,21,23-26,30-31H,4,9-17H2,1-3,5-7H3/t19-,21-,23+,24?,25+,26+,27+,28+,29+/m1/s1

Calculated Properties

ALogP:

7.413 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007023

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

Biological Activity Data

No bioactivity data available for this compound.

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