SCS-C008383

Xishaflavalin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Nardosinane sesquiterpenoids

Chemical Structure

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Source Information

Lemnalia flava (soft coral)

Original source name: Lemnalia flava | L. flava

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species Lemnalia flava

South China Sea · -15 m

DOI: 10.1021/acs.joc.8b02912 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

3.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

C[C@@H]1CO[C@]23CC[C@@]4(C=CC[C@H](C)[C@@]4(C)[C@@H]12)OO3

InChIKey:

                        MOSPNFKWELUHMB-DXUDUQDWSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-10-9-16-15-8-7-14(17-18-15)6-4-5-11(2)13(14,3)12(10)15/h4,6,10-12H,5,7-9H2,1-3H3/t10-,11+,12-,13+,14-,15+/m1/s1

Calculated Properties

ALogP:

3.062 lipophilicity

TPSA:

27.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008383

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Nardosinane sesquiterpenoids

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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