SCS-C000146

ximaocavernosin A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane sesquiterpenoids | Guaiane 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

295.2 Da

Threshold ≤ 500

ALogP

3.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25NO2S

Molecular Weight:

295.1606 Da

SMILES:

CC(C)[C@]1(O)CC[C@](C)(N=C=S)[C@@H]2CC[C@](C)(O)C=C21

InChIKey:

                        ZUDSVIIZJCRBTA-SYAUCNOPSA-N
                        
                    

InChI:

InChI=1S/C16H25NO2S/c1-11(2)16(19)8-7-15(4,17-10-20)12-5-6-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14+,15+,16-/m1/s1

Calculated Properties

ALogP:

3.116 lipophilicity

TPSA:

52.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000146

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids Guaiane 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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