SCS-C003833

endronpholide D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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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

408.5 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H36O6

Molecular Weight:

408.5350 Da

SMILES:

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

InChIKey:

                        JQEUDAGUGLCSHE-BWHSRMEBSA-N
                        
                    

InChI:

InChI=1S/C23H36O6/c1-15-8-7-9-16(2)20(25)14-19(17(3)22(26)28-6)12-13-23(5,27)21(11-10-15)29-18(4)24/h8-9,19-21,25,27H,3,7,10-14H2,1-2,4-6H3/b15-8+,16-9+/t19-,20+,21+,23-/m1/s1

Calculated Properties

ALogP:

3.622 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003833

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: CMNPD18245

Biological Activity Data

No bioactivity data available for this compound.

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