SCS-C005626

clarhamnoside

Pathway: Fatty acids Superclass: Sphingolipids Class: Neutral glycosphingolipids Glycoside

Chemical Structure

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Source Information

Agelas clathrodes (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species Agelas clathrodes

Guangdong coast

DOI: 10.1021/jo034865h · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

1315.7 Da

Threshold ≤ 500

ALogP

2.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C65H122N2O24

Molecular Weight:

1315.6810 Da

SMILES:

CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

InChIKey:

                        QGRAHWWCRZIMKJ-ZCYFEPBMSA-N
                        
                    

InChI:

InChI=1S/C65H122N2O24/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-44(72)61(83)67-42(50(74)43(71)34-32-30-28-26-24-18-16-14-12-10-8-6-2)38-84-65-60(56(80)51(75)45(36-68)88-65)91-64-58(82)55(79)52(76)47(89-64)39-85-62-48(66-41(4)70)59(53(77)46(37-69)87-62)90-63-57(81)54(78)49(73)40(3)86-63/h40,42-60,62-65,68-69,71-82H,5-39H2,1-4H3,(H,66,70)(H,67,83)/t40-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,59+,60+,62+,63-,64+,65-/m0/s1

Calculated Properties

ALogP:

2.147 lipophilicity

TPSA:

415.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005626

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Sphingolipids

NPClassifier Class:

Neutral glycosphingolipids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14061

Biological Activity Data

No bioactivity data available for this compound.

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