SCS-C007024

xidaosteroid B

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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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:

CC(C)[C@@H](C)[C@H](C)C[C@@](C)(OO)C1=CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        PUPHBJYQXYGTPY-IBMDIWCDSA-N
                        
                    

InChI:

InChI=1S/C29H48O3/c1-18(2)20(4)19(3)17-29(7,32-31)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:

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-C007024

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

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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