SCS-C008007

hippolide D

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Linear sesterterpenoids

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.

Download: SDF SMILES

Source Information

Hippospongia lachne (NA)

Original source name: H. lachne

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

South China Sea

DOI: 10.1021/np200227s · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

416.6 Da

Threshold ≤ 500

ALogP

5.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H36O5

Molecular Weight:

416.5580 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C=O)=C\C[C@@H](O)[C@@H]1CC(=O)OC1=O

InChIKey:

                        VMRVXHUEJXPHNA-IPXRHAJHSA-N
                        
                    

InChI:

InChI=1S/C25H36O5/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21(17-26)14-15-23(27)22-16-24(28)30-25(22)29/h8,10,12,14,17,22-23,27H,5-7,9,11,13,15-16H2,1-4H3/b19-10+,20-12+,21-14+/t22-,23+/m0/s1

Calculated Properties

ALogP:

5.152 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008007

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Linear sesterterpenoids

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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