SCS-C002876

baculiferin N

Chemical Structure

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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.

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Source Information

Iotrochota baculifera (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Iotrochotidae Genus Iotrochota Species Iotrochota baculifera

Hainan Island

DOI: 10.1016/j.bmc.2010.06.052 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

503.4 Da

Threshold ≤ 500

ALogP

2.37

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:

C26H17NO10

Molecular Weight:

503.4190 Da

SMILES:

O=C(O)CN1C(=O)C(c2ccc(O)c(O)c2)=C2C1=C(c1ccc(O)c(O)c1)C(=O)c1cc(O)c(O)cc12

InChIKey:

                        KZYLJLQEYDPMCH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-33H,9H2,(H,34,35)

Calculated Properties

ALogP:

2.365 lipophilicity

TPSA:

196.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.0385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002876

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20215

Biological Activity Data

No bioactivity data available for this compound.

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