SCS-C000140

ximaocavernosin P

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aromadendrane 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

2.56

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:

CC1=C2[C@@H]([C@@H]3[C@H](CC1=O)C3(C)C)[C@@H](C)C[C@@H]2O

InChIKey:

                        NBURJTWYUXMZMQ-QOLDZOAGSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3/t7-,9-,11-,12-,14-/m0/s1

Calculated Properties

ALogP:

2.565 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000140

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aromadendrane 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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