SCS-C001650

agelanemoechine

Pathway: Alkaloids

Chemical Structure

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Source Information

Agelas nemoechinata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species Agelas nemoechinata

Xisha Islands

DOI: 10.1021/acs.orglett.9b03683 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

626.3 Da

Threshold ≤ 500

ALogP

1.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C23H26Br2N6O5

Molecular Weight:

626.3060 Da

SMILES:

COC(=O)C1=C[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](O)C2=CNC(C)N12

InChIKey:

                        BVKJWCXBXBHKIX-ZVQVHENZSA-N
                        
                    

InChI:

InChI=1S/C23H26Br2N6O5/c1-11-26-10-19-20(32)15(9-30-22(34)17-5-14(25)8-28-17)12(3-18(31(11)19)23(35)36-2)6-29-21(33)16-4-13(24)7-27-16/h3-5,7-8,10-12,15,20,26-28,32H,6,9H2,1-2H3,(H,29,33)(H,30,34)/t11?,12-,15-,20+/m0/s1

Calculated Properties

ALogP:

1.784 lipophilicity

TPSA:

151.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.3478 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001650

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Angiogenesis modulation	—	intersomitic vessels in zebrafish	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.orglett.9b03683 Organic Letters

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