SCS-C003843

endronpholide P

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Loading 3D structure...

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

Dendronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Dendronephthya Species NA

Sanya Bay

DOI: 10.1021/np800003w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.5 Da

Threshold ≤ 500

ALogP

2.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H36O7

Molecular Weight:

424.5340 Da

SMILES:

C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)C/C=C(\C)[C@H](O)C1

InChIKey:

                        QPABIZMBQKAQNF-OZMWJEFWSA-N
                        
                    

InChI:

InChI=1S/C23H36O7/c1-14-7-8-20(29-16(3)24)23(5)12-10-19(30-23)22(4,27)11-9-17(13-18(14)25)15(2)21(26)28-6/h7,17-20,25,27H,2,8-13H2,1,3-6H3/b14-7+/t17-,18-,19+,20+,22-,23+/m1/s1

Calculated Properties

ALogP:

2.833 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7391 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003843

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18255

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds