SCS-C003111

5,10-dihydroxyfurospinulosine-1

Pathway: Terpenoids Superclass: Triterpenoids

Chemical Structure

Structure of 5,10-dihydroxyfurospinulosine-1

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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

Hyrtios erectus (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species Hyrtios erectus

Hainan Island

DOI: 10.1021/np030457x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.6 Da

Threshold ≤ 500

ALogP

6.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H38O3

Molecular Weight:

386.5760 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(O)/C(C)=C/CC(O)c1ccoc1

InChIKey:

                        RUMJQSQIDIVFEE-UAEAPSCDSA-N
                        
                    

InChI:

InChI=1S/C25H38O3/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-14-24(26)22(5)13-15-25(27)23-16-17-28-18-23/h8,10,12-13,16-18,24-27H,6-7,9,11,14-15H2,1-5H3/b20-10+,21-12+,22-13+

Calculated Properties

ALogP:

6.820 lipophilicity

TPSA:

53.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003111

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14344

Biological Activity Data

No bioactivity data available for this compound.

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