SCS-C002898

polydactin A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Germacrane sesquiterpenoids

Chemical Structure

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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

222.3 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O2

Molecular Weight:

222.3280 Da

SMILES:

C=C1CC[C@@H](C(C)C)/C=C/C(=O)CC[C@H]1O

InChIKey:

                        SXDSHGDZANTXEL-WQYAIIHGSA-N
                        
                    

InChI:

InChI=1S/C14H22O2/c1-10(2)12-5-4-11(3)14(16)9-8-13(15)7-6-12/h6-7,10,12,14,16H,3-5,8-9H2,1-2H3/b7-6+/t12-,14-/m1/s1

Calculated Properties

ALogP:

2.875 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002898

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: CMNPD18168

Biological Activity Data

No bioactivity data available for this compound.

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