SCS-C002469

subergorgol I

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Subergorgia suberosa (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

Beihai · -15~-20m

Academic Journal of Second Military Medical University, 2015, 36(6), 655-660.

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.7 Da

Threshold ≤ 500

ALogP

5.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O4

Molecular Weight:

444.6560 Da

SMILES:

CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CC=CO

InChIKey:

                        RNIDRRGSDLQDGX-CHFXDJFCSA-N
                        
                    

InChI:

InChI=1S/C28H44O4/c1-18(2)8-6-9-19(3)22-10-11-23(27(22,4)13-7-15-29)21-17-25(31)24-16-20(30)12-14-28(24,5)26(21)32/h6-7,9,15,17-20,22-25,29-31H,8,10-14,16H2,1-5H3/b9-6+,15-7?/t19-,20+,22-,23+,24-,25+,27-,28+/m1/s1

Calculated Properties

ALogP:

5.756 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002469

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	8.33 μg/mL	—
Antitumor	IC50	A549	9.19 μg/mL	—

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