SCS-C002019

astrogorgol N

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Xima Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.6 Da

Threshold ≤ 500

ALogP

6.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O2

Molecular Weight:

398.6310 Da

SMILES:

CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C

InChIKey:

                        WMDGXFZDXZIJRB-DUJSLOSMSA-N
                        
                    

InChI:

InChI=1S/C27H42O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h12,15,17-18,21-24,29H,6-11,13-14,16H2,1-5H3/t21-,22-,23-,24-,25-,26-,27-/m0/s1

Calculated Properties

ALogP:

6.488 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002019

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane 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
Antitumor	IC50	A549; HL-60	> 10.0 μM	—

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