SCS-C006386

sinuhirtone A

Pathway: Terpenoids Superclass: Diterpenoids Class: Xeniaphyllane diterpenoids

Chemical Structure

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Source Information

Sinularia hirta (Sinularia brevicaulis)

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

South China Sea · ?15 m to ?20 m

DOI: 10.3390/md20040272 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O4

Molecular Weight:

306.4020 Da

SMILES:

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

InChIKey:

                        UFCIFLGMGKTFRM-FGPFUNDFSA-N
                        
                    

InChI:

InChI=1S/C18H26O4/c1-11(19)4-6-15(21)17(2)10-12-13(17)8-9-18(3)16(22-18)7-5-14(12)20/h12-13,16H,4-10H2,1-3H3/t12-,13+,16+,17+,18+/m1/s1

Calculated Properties

ALogP:

2.868 lipophilicity

TPSA:

63.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006386

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Xeniaphyllane diterpenoids

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	—	cancer cells	new compounds 2–4, 7, and 8 were evaluated for in vitro cytotoxicity against four cancer cell lines... while showing no obvious cytotoxicity	10.3390/md20040272 Marine Drugs

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