SCS-C002318

2'-dehydroxycerebroside D

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

Chemical Structure

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Source Information

mangrove fungus 1850# (unidentified)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

Chemistry and Industry of Forest Products, 2004, 24(04), 11-14.

Drug-likeness (Lipinski Ro5)

Molecular Weight

738.1 Da

Threshold ≤ 500

ALogP

8.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C43H79NO8

Molecular Weight:

738.1040 Da

SMILES:

CCCCCCCCCCCCCCC/C=C/C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C(\C)CCCCCCCCC

InChIKey:

                        MFCIYIWNYCGIIY-QZSBJNANSA-N
                        
                    

InChI:

InChI=1S/C43H79NO8/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-39(47)44-36(34-51-43-42(50)41(49)40(48)38(33-45)52-43)37(46)31-27-24-26-30-35(3)29-25-22-20-11-9-7-5-2/h27-28,30-32,36-38,40-43,45-46,48-50H,4-26,29,33-34H2,1-3H3,(H,44,47)/b31-27+,32-28+,35-30+

Calculated Properties

ALogP:

8.110 lipophilicity

TPSA:

148.71 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8372 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002318

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

Biological Activity Data

No bioactivity data available for this compound.

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