SCS-C003834

endronpholide C

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

366.5 Da

Threshold ≤ 500

ALogP

3.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H34O5

Molecular Weight:

366.4980 Da

SMILES:

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

InChIKey:

                        NULPWFRFJXKLME-BJLPOFMISA-N
                        
                    

InChI:

InChI=1S/C21H34O5/c1-14-7-6-8-15(2)18(22)13-17(16(3)20(24)26-5)11-12-21(4,25)19(23)10-9-14/h7-8,17-19,22-23,25H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t17-,18+,19+,21-/m1/s1

Calculated Properties

ALogP:

3.051 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003834

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: CMNPD18244

Biological Activity Data

No bioactivity data available for this compound.

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