SCS-C007835

sanyalactam A

Pathway: Terpenoids Superclass: Sesquiterpenoids

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.

Download: SDF SMILES

Source Information

Hexabranchus sanguineus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Hexabranchidae Genus Hexabranchus Species Hexabranchus sanguineus

South China Sea

DOI: 10.1002/chem.202203858 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

309.4 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H27NO4

Molecular Weight:

309.4060 Da

SMILES:

CC1(C)[C@@H]2CC[C@](C)(OO)C=C2C[C@]12CC(=O)N(CCO)C2

InChIKey:

                        WLGFVIZFTYCXEL-XOKHGSTOSA-N
                        
                    

InChI:

InChI=1S/C17H27NO4/c1-15(2)13-4-5-16(3,22-21)8-12(13)9-17(15)10-14(20)18(11-17)6-7-19/h8,13,19,21H,4-7,9-11H2,1-3H3/t13-,16+,17-/m1/s1

Calculated Properties

ALogP:

2.212 lipophilicity

TPSA:

70.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007835

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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