SCS-C001922

20-O-acetylavarol

Pathway: Terpenoids Superclass: Meroterpenoids

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.

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Source Information

Dactylospongia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Dactylospongia Species NA

Xisha Islands

DOI: 10.1039/c8ob01580e · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

356.5 Da

Threshold ≤ 500

ALogP

5.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H32O3

Molecular Weight:

356.5060 Da

SMILES:

C=C1CCC[C@@H]2[C@@](C)(Cc3cc(O)cc(OC(C)=O)c3)[C@H](C)CC[C@]12C

InChIKey:

                        PNZUSKZEXIVQGT-WBLPJHHHSA-N
                        
                    

InChI:

InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)10-9-16(2)23(21,5)14-18-11-19(25)13-20(12-18)26-17(3)24/h11-13,16,21,25H,1,6-10,14H2,2-5H3/t16-,21+,22-,23+/m1/s1

Calculated Properties

ALogP:

5.659 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001922

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

N/A

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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