SCS-C001930

10,18-diacetoxydolabella-2,7-dien-6-one

Pathway: Terpenoids Superclass: Diterpenoids Class: Dolabellane diterpenoids

Chemical Structure

Structure of 10,18-diacetoxydolabella-2,7-dien-6-one

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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

Hippospongia lachne (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Hippospongia Species Hippospongia lachne

Xisha Islands

DOI: 10.1038/srep43138 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

404.5 Da

Threshold ≤ 500

ALogP

4.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H36O5

Molecular Weight:

404.5470 Da

SMILES:

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

InChIKey:

                        OILXFXJGVWFWDN-PDSQJYMMSA-N
                        
                    

InChI:

InChI=1S/C24H36O5/c1-15-8-10-24(7)11-9-20(23(5,6)29-18(4)26)22(24)21(28-17(3)25)14-16(2)13-19(27)12-15/h8,10,13,15,20-22H,9,11-12,14H2,1-7H3/b10-8+,16-13+/t15-,20+,21-,22+,24-/m0/s1

Calculated Properties

ALogP:

4.794 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7083 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001930

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Dolabellane 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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