SCS-C003759

nephthetetraol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane 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

286.4 Da

Threshold ≤ 500

ALogP

0.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O5

Molecular Weight:

286.3680 Da

SMILES:

CC(C)[C@@]1(O)C(=O)[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1O

InChIKey:

                        HSLVMHRNPNCBKF-VWTRLQNWSA-N
                        
                    

InChI:

InChI=1S/C15H26O5/c1-8(2)15(20)10(16)7-14(4,19)9-5-6-13(3,18)11(9)12(15)17/h8-11,16,18-20H,5-7H2,1-4H3/t9-,10?,11-,13+,14-,15-/m0/s1

Calculated Properties

ALogP:

0.235 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003759

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19329

Biological Activity Data

No bioactivity data available for this compound.

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