SCS-C003525

epoxycembrane

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

Hainan Island

DOI: 10.1039/c4np00144c · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.5 Da

Threshold ≤ 500

ALogP

4.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

CC(=O)OC/C(C)=C1\C=C\[C@@](C)(O)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1

InChIKey:

                        KQFAVPCTUPCYQV-TXWXAESXSA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-16-7-6-12-22(5)20(26-22)11-14-21(4,24)13-10-19(9-8-16)17(2)15-25-18(3)23/h7,10,13,20,24H,6,8-9,11-12,14-15H2,1-5H3/b13-10+,16-7+,19-17-/t20-,21+,22-/m0/s1

Calculated Properties

ALogP:

4.631 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003525

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: CMNPD24009

Biological Activity Data

No bioactivity data available for this compound.

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