SCS-C000142

maninsigin D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane sesquiterpenoids

Chemical Structure

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Source Information

Acanthella cavernosa (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Acanthella Species Acanthella cavernosa

Ximao Island

DOI: 10.3762/bjoc.18.91 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.2 Da

Threshold ≤ 500

ALogP

2.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.1614 Da

SMILES:

Cc1ccc2c(c1)[C@@](O)(C(C)C)CC[C@]2(C)O

InChIKey:

                        FXENTDNYEKDMGE-GJZGRUSLSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-10(2)15(17)8-7-14(4,16)12-6-5-11(3)9-13(12)15/h5-6,9-10,16-17H,7-8H2,1-4H3/t14-,15-/m0/s1

Calculated Properties

ALogP:

2.840 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000142

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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