SCS-C005603

clarhamnoside

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

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

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

1343.7 Da

Threshold ≤ 500

ALogP

2.78

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:

C67H126N2O24

Molecular Weight:

1343.7350 Da

SMILES:

CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCC(C)CC

InChIKey:

                        WQOAKVQOGCGBMZ-LUCJQJCUSA-N
                        
                    

InChI:

InChI=1S/C67H126N2O24/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-46(74)63(85)69-44(52(76)45(73)35-32-29-26-24-21-22-25-28-31-34-41(3)7-2)39-86-67-62(58(82)53(77)47(37-70)90-67)93-66-60(84)57(81)54(78)49(91-66)40-87-64-50(68-43(5)72)61(55(79)48(38-71)89-64)92-65-59(83)56(80)51(75)42(4)88-65/h41-42,44-62,64-67,70-71,73-84H,6-40H2,1-5H3,(H,68,72)(H,69,85)/t41?,42-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59+,60+,61+,62+,64+,65-,66+,67-/m0/s1

Calculated Properties

ALogP:

2.783 lipophilicity

TPSA:

415.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9701 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005603

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: CMNPD14070

Biological Activity Data

No bioactivity data available for this compound.

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