SCS-C004183

marinoid F

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylethanoids (C6-C2) Class: Phenylethanoids Glycoside

Chemical Structure

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Source Information

Avicennia marina (mangrove fruit)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Acanthaceae Genus Avicennia Species Avicennia marina

Beihai

DOI: 10.3390/md12052515 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.8 Da

Threshold ≤ 500

ALogP

-1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19ClO8

Molecular Weight:

350.7510 Da

SMILES:

O=C1C=C[C@](O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1Cl

InChIKey:

                        ORKAMKNAXACFRQ-WNWFYDSVSA-N
                        
                    

InChI:

InChI=1S/C14H19ClO8/c15-7-5-14(21,2-1-8(7)17)3-4-22-13-12(20)11(19)10(18)9(6-16)23-13/h1-2,5,9-13,16,18-21H,3-4,6H2/t9-,10-,11+,12-,13-,14+/m1/s1

Calculated Properties

ALogP:

-1.814 lipophilicity

TPSA:

136.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004183

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylethanoids (C6-C2)

NPClassifier Class:

Phenylethanoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25669

Biological Activity Data

No bioactivity data available for this compound.

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