SCS-C003800

endronpholide O

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

438.6 Da

Threshold ≤ 500

ALogP

3.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H38O7

Molecular Weight:

438.5610 Da

SMILES:

C=C(C(=O)OCC)[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:

                        KCGXIUGFHXCXBV-WBGFMBLASA-N
                        
                    

InChI:

InChI=1S/C24H38O7/c1-7-29-22(27)16(3)18-10-12-23(5,28)20-11-13-24(6,31-20)21(30-17(4)25)9-8-15(2)19(26)14-18/h8,18-21,26,28H,3,7,9-14H2,1-2,4-6H3/b15-8+/t18-,19-,20+,21+,23-,24+/m1/s1

Calculated Properties

ALogP:

3.224 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003800

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: CMNPD18254

Biological Activity Data

No bioactivity data available for this compound.

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