SCS-C004386

lobocalone

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Elemane sesquiterpenoids

Chemical Structure

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Source Information

Lobophytum crassum (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum crassum

South China Sea

DOI: 10.1021/np50092a015 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

206.3 Da

Threshold ≤ 500

ALogP

3.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O

Molecular Weight:

206.3290 Da

SMILES:

C=C[C@@]1(C)CC[C@H](C(C)=O)C[C@@H]1C(=C)C

InChIKey:

                        MQPOZMPCFISHSA-MJBXVCDLSA-N
                        
                    

InChI:

InChI=1S/C14H22O/c1-6-14(5)8-7-12(11(4)15)9-13(14)10(2)3/h6,12-13H,1-2,7-9H2,3-5H3/t12-,13+,14-/m0/s1

Calculated Properties

ALogP:

3.760 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004386

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Elemane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD1478

Biological Activity Data

No bioactivity data available for this compound.

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