SCS-C004054

hippolachnin A

Pathway: Polyketides

Chemical Structure

Loading 3D structure...

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: 10.1021/ol400933x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O3

Molecular Weight:

306.4460 Da

SMILES:

CC[C@@H]1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23

InChIKey:

                        QRFJLYNQGMBFHB-YYGSBRAUSA-N
                        
                    

InChI:

InChI=1S/C19H30O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h10,12-13,16-17H,6-9,11H2,1-5H3/b14-10-/t12-,13-,16-,17+,18-,19-/m1/s1

Calculated Properties

ALogP:

4.321 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004054

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23747

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds