SCS-C008013

hippolide H

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Linear sesterterpenoids

Chemical Structure

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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

418.6 Da

Threshold ≤ 500

ALogP

4.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H38O5

Molecular Weight:

418.5740 Da

SMILES:

C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO

InChIKey:

                        XNMRMIQHFBZNQK-QONDXCIHSA-N
                        
                    

InChI:

InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3/b19-9+,20-8+,21-12-/t23-,24-/m1/s1

Calculated Properties

ALogP:

4.309 lipophilicity

TPSA:

86.99 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-C008013

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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