SCS-C003991

dysideavarone B

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Dysidea avara (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea avara

Xisha Islands

DOI: 10.1021/ol202994c · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.5 Da

Threshold ≤ 500

ALogP

4.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H28O3

Molecular Weight:

352.4740 Da

SMILES:

C=C1[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)CC1=C2C(=O)C(OCC)=CC1=O

InChIKey:

                        GXNMLBUQQNMFRO-BHAGSQDASA-N
                        
                    

InChI:

InChI=1S/C23H28O3/c1-6-26-18-10-17(24)16-12-23(5)14(3)15(20(16)21(18)25)11-22(4)13(2)8-7-9-19(22)23/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19-,22-,23-/m1/s1

Calculated Properties

ALogP:

4.704 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.5652 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003991

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22672

Biological Activity Data

No bioactivity data available for this compound.

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