SCS-C000095

casbene

Pathway: Terpenoids Superclass: Diterpenoids Class: Casbane diterpenoids

Chemical Structure

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Source Information

Sinularia nanolobata (soft coral)

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

Ximao Island · -20m

DOI: 10.3390/molecules28196892 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.5 Da

Threshold ≤ 500

ALogP

6.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32

Molecular Weight:

272.5000 Da

SMILES:

C/C1=C\CC/C(C)=C/C2C(CC/C(C)=C/CC1)C2(C)C

InChIKey:

                        ZJMVJDFTNPZVMB-QOCMWZQCSA-N
                        
                    

InChI:

InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+

Calculated Properties

ALogP:

6.452 lipophilicity

TPSA:

0.00 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-C000095

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

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
Inactive / negative	—	—	no activity	10.3390/molecules28196892 Molecules

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