SCS-C003771

endronpholide K

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

442.5 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H38O8

Molecular Weight:

442.5490 Da

SMILES:

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

InChIKey:

                        QTJFUWKWNTVSSO-YHQMBZCJSA-N
                        
                    

InChI:

InChI=1S/C23H38O8/c1-14(20(26)27)16-7-10-21(3,28)18-8-12-23(5,31-18)19(30-15(2)24)9-11-22(4,29-6)17(25)13-16/h16-19,25,28H,1,7-13H2,2-6H3,(H,26,27)/t16-,17-,18+,19+,21-,22+,23+/m1/s1

Calculated Properties

ALogP:

2.594 lipophilicity

TPSA:

122.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8261 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003771

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: CMNPD18250

Biological Activity Data

No bioactivity data available for this compound.

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