SCS-C006988

3a (undescribed flavan alkaloid)

Pathway: Shikimates and Phenylpropanoids Superclass: Flavonoids Class: Chalcones

Chemical Structure

Structure of 3a (undescribed flavan alkaloid)

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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

Hymenocallis littoralis (NA)

Original source name: Hymenocallis littoralis (Jacq.) Salisb.

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Asparagales Family Amaryllidaceae Genus Hymenocallis Species Hymenocallis littoralis

South China Sea

DOI: 10.1016/j.phytochem.2026.114967 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

943.1 Da

Threshold ≤ 500

ALogP

8.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C39H41Cl5NOPPt

Molecular Weight:

943.0800 Da

SMILES:

CC(C)c1cccc(C(C)C)c1N=Cc1ccccc1[O-].ClCCl.ClCCl.[Cl-].[Pt+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1

InChIKey:

                        OGNAPQNXTMCKAM-UHFFFAOYSA-L
                        
                    

InChI:

InChI=1S/C19H23NO.C18H15P.2CH2Cl2.ClH.Pt/c1-13(2)16-9-7-10-17(14(3)4)19(16)20-12-15-8-5-6-11-18(15)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*2-1-3;;/h5-14,21H,1-4H3;1-15H;2*1H2;1H;/q;;;;;+2/p-2

Calculated Properties

ALogP:

8.047 lipophilicity

TPSA:

35.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.2051 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006988

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Flavonoids

NPClassifier Class:

Chalcones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	NO production inhibition	NO	In the (2R,5''R) series, the presence of a C-8 methyl group appears detrimental to activity (2a > 3a).	10.1016/j.phytochem.2026.114967 Phytochemistry

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