SCS-C007171

(1R,4S,2E,7E,11E)-4-hydroperoxycembra-2,7,11,15-tetraen-1-ol

Chemical Structure

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Source Information

Lemnalia flava (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species Lemnalia flava

South China Sea · -15 m

DOI: 10.1016/j.fitote.2019.03.018 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.4 Da

Threshold ≤ 500

ALogP

4.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H28O3

Molecular Weight:

304.4300 Da

SMILES:

C/C1=C\C=C/C=C/C=C/C(C)(OO)/C=C/C(C(C)(C)O)CC1

InChIKey:

                        HLPNPMDTIHLSKA-AQDLHFKWSA-N
                        
                    

InChI:

InChI=1S/C19H28O3/c1-16-10-8-6-5-7-9-14-19(4,22-21)15-13-17(12-11-16)18(2,3)20/h5-10,13-15,17,20-21H,11-12H2,1-4H3/b7-5+,8-6-,14-9+,15-13+,16-10+

Calculated Properties

ALogP:

4.587 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4737 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007171

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds

(1R*,4S*,2E,7E,11E)-4-hydroperoxycembra-2,7,11,15-tetraen-1-ol