SCS-C005112

ehrenberoxide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sarcophyton ehrenbergi (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton ehrenbergi

Dongsha Atoll

DOI: 10.1021/np900693r · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

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

InChIKey:

                        QTUZGHUBMTZOIJ-RZAZZTDGSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-14(2)16-8-6-15(3)7-9-18-19(4,22)12-11-17(21)20(5,23-18)13-10-16/h6,8,14,17-18,21-22H,7,9-13H2,1-5H3/b15-6+,16-8+/t17-,18+,19-,20+/m0/s1

Calculated Properties

ALogP:

4.139 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005112

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: CMNPD20411

Biological Activity Data

No bioactivity data available for this compound.

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