SCS-C002857

baculiferin L

Pathway: Alkaloids Superclass: Proline alkaloids Class: Pyrrole alkaloids

Chemical Structure

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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

635.5 Da

Threshold ≤ 500

ALogP

2.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C34H21NO12

Molecular Weight:

635.5370 Da

SMILES:

O=C(O)Cn1c2c(c3c1=C(c1ccc(O)c(O)c1)C(=O)c1cc(O)c(O)cc1-3)-c1cc(O)c(O)cc1C(=O)C=2c1ccc(O)c(O)c1

InChIKey:

                        NBMZMDMAVHEATH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C34H21NO12/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)24(42)9-16(14)33(27)46)30-15-8-23(41)25(43)10-17(15)34(47)28(32(30)35(31)11-26(44)45)13-2-4-19(37)21(39)6-13/h1-10,36-43H,11H2,(H,44,45)

Calculated Properties

ALogP:

2.342 lipophilicity

TPSA:

238.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (5 aromatic)

Chiral Centers:

Fsp³:

0.0294 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002857

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Pyrrole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20213

Biological Activity Data

No bioactivity data available for this compound.

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