SCS-C003318

11,12-epoxy-sarcophytoxide

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

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

Lingshui

DOI: 10.1080/10286020802217655 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.5 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O3

Molecular Weight:

318.4570 Da

SMILES:

CC1=C2CC[C@]3(C)O[C@H]3CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1

InChIKey:

                        WPRIFZUNNHYSIH-VCEMBVCWSA-N
                        
                    

InChI:

InChI=1S/C20H30O3/c1-13-5-6-17-20(4,22-17)10-8-18-19(3,23-18)9-7-15-14(2)12-21-16(15)11-13/h11,16-18H,5-10,12H2,1-4H3/b13-11+/t16-,17-,18+,19+,20-/m1/s1

Calculated Properties

ALogP:

4.317 lipophilicity

TPSA:

34.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003318

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19368

Biological Activity Data

No bioactivity data available for this compound.

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