SCS-C002912

polydactin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Sinularia polydactyla (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia polydactyla

Hainan Island

DOI: 10.1080/10286020701782361 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.4 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O2

Molecular Weight:

238.3710 Da

SMILES:

C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12

InChIKey:

                        WKKJGHCXVKEJNU-RMEBNNNOSA-N
                        
                    

InChI:

InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m0/s1

Calculated Properties

ALogP:

2.747 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002912

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18169

Biological Activity Data

No bioactivity data available for this compound.

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