SCS-C007028

sinulasterol B

Pathway: Terpenoids Superclass: Steroids Class: 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

Sclerophytum depressum (NA)

Original source name: Sinularia depressa

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sarcophytidae Genus Sclerophytum Species Sclerophytum depressum

South China Sea · -20 m

DOI: 10.1016/j.steroids.2020.108598 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

6.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O5

Molecular Weight:

488.7090 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O)C(C)C

InChIKey:

                        LWGBQUZNNQFQST-NMRFEUGXSA-N
                        
                    

InChI:

InChI=1S/C30H48O5/c1-18(2)19(3)7-8-20(4)24-9-10-26-28-25(12-14-30(24,26)17-34-21(5)31)29(6)13-11-23(32)15-22(29)16-27(28)35-33/h16,18,20,23-28,32-33H,3,7-15,17H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1

Calculated Properties

ALogP:

6.566 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007028

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	IC50	TNF-α	22.7 μM	10.1016/j.steroids.2020.108598 Steroids

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