SCS-C007616

ximaolobophytolide B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Germacrane sesquiterpenoids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

South China Sea · -15 m

DOI: 10.1002/cbdv.202300217 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.5 Da

Threshold ≤ 500

ALogP

3.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H28O5

Molecular Weight:

372.4610 Da

SMILES:

C=C1/C=C\C=C(/C)C[C@@H]2OC(=O)C(=C)[C@@]2(C)C/C=C(\COC(C)=O)C[C@@H]1O

InChIKey:

                        WSWJBZINCPPXFU-MJPBTJKQSA-N
                        
                    

InChI:

InChI=1S/C22H28O5/c1-14-7-6-8-15(2)19(24)12-18(13-26-17(4)23)9-10-22(5)16(3)21(25)27-20(22)11-14/h6-9,19-20,24H,2-3,10-13H2,1,4-5H3/b8-6-,14-7+,18-9-/t19-,20-,22+/m0/s1

Calculated Properties

ALogP:

3.567 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007616

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Germacrane 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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