SCS-C008162

nakijinol E

Pathway: Terpenoids Superclass: Diterpenoids Class: Colensane and Clerodane diterpenoids

Chemical Structure

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Source Information

Hyrtios sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.7b00435 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

383.5 Da

Threshold ≤ 500

ALogP

6.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H33NO3

Molecular Weight:

383.5320 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(Cc3c(O)c(OC)cc4nc(C)oc34)[C@@H](C)CC[C@]12C

InChIKey:

                        FDEWWNHOAMITBZ-LLUPRIMMSA-N
                        
                    

InChI:

InChI=1S/C24H33NO3/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(26)19(27-6)12-18-22(17)28-16(3)25-18/h12,15,20,26H,1,7-11,13H2,2-6H3/t15-,20+,23+,24+/m0/s1

Calculated Properties

ALogP:

6.192 lipophilicity

TPSA:

55.49 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008162

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Colensane and Clerodane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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