SCS-C003806

nephthediol ?

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Germacrane sesquiterpenoids

Chemical Structure

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Source Information

Nephthea sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Nephthea Species NA

Sanya Bay

DOI: 10.1080/14786410701838270 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

2.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24O3

Molecular Weight:

240.3430 Da

SMILES:

C=C1CCC(C(C)C)C(=O)CC(O)CCC1O

InChIKey:

                        HSTUJTMDFYTISV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H24O3/c1-9(2)12-6-4-10(3)13(16)7-5-11(15)8-14(12)17/h9,11-13,15-16H,3-8H2,1-2H3

Calculated Properties

ALogP:

2.070 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003806

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Germacrane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19328

Biological Activity Data

No bioactivity data available for this compound.

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