SCS-C003526

sinularcasbane F

Pathway: Terpenoids Superclass: Diterpenoids Class: Casbane diterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

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

Hainan Island

DOI: 10.3390/md11020455 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4700 Da

SMILES:

C/C1=C\[C@@H](O)C/C(C)=C/CC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C

InChIKey:

                        SLRZCXNZPMUKSC-OKYMAMIRSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,15-18,21H,6,8-9,11-12H2,1-5H3/b13-10+,14-7+/t15-,16-,17-,18-/m1/s1

Calculated Properties

ALogP:

4.681 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003526

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Casbane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24006

Biological Activity Data

No bioactivity data available for this compound.

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