SCS-C003531

sinularcasbane D

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

288.5 Da

Threshold ≤ 500

ALogP

5.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4800 Da

SMILES:

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

InChIKey:

                        UWTBBCCCOXADAN-MPXACKIJSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-19-18(20(19,4)5)10-9-16(3)12-17(21)11-14/h7,12-13,17-19,21H,6,8-11H2,1-5H3/b14-7+,15-13+,16-12+/t17-,18-,19+/m0/s1

Calculated Properties

ALogP:

5.423 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003531

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: CMNPD24004

Biological Activity Data

No bioactivity data available for this compound.

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