SCS-C003820

endronpholide F

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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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

410.5 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O7

Molecular Weight:

410.5070 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@]2(C)O[C@@H]2C1

InChIKey:

                        RSFQNKAMVMQMNG-QKYFFWMQSA-N
                        
                    

InChI:

InChI=1S/C22H34O7/c1-13(19(24)25)15-6-9-20(3,26)16-7-10-21(4,28-16)17(27-14(2)23)8-11-22(5)18(12-15)29-22/h15-18,26H,1,6-12H2,2-5H3,(H,24,25)/t15-,16+,17+,18-,20-,21+,22+/m1/s1

Calculated Properties

ALogP:

2.985 lipophilicity

TPSA:

105.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003820

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: CMNPD18247

Biological Activity Data

No bioactivity data available for this compound.

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