SCS-C001669

gibberosene B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia scabra (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia scabra

Xigu Island

DOI: 10.1016/j.bmc.2019.06.030 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

5.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H34O3

Molecular Weight:

346.5000 Da

SMILES:

CC(=O)O[C@H]1C/C(C(C)C)=C/C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@@]12C

InChIKey:

                        DGDSKYGEKMVUCF-AZVOUQKQSA-N
                        
                    

InChI:

InChI=1S/C22H34O3/c1-15(2)19-12-10-16(3)8-7-9-17(4)11-13-20-22(6,25-20)21(14-19)24-18(5)23/h9-10,12,15,20-21H,7-8,11,13-14H2,1-6H3/b16-10-,17-9+,19-12-/t20-,21-,22+/m0/s1

Calculated Properties

ALogP:

5.515 lipophilicity

TPSA:

38.83 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-C001669

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

Biological Activity Data

No bioactivity data available for this compound.

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