SCS-C004053

patagonicol

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

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.

Download: SDF SMILES

Source Information

Alcyonium patagonicum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Alcyonium Species Alcyonium patagonicum

Xisha Islands

DOI: 10.1021/np50099a023 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

366.5 Da

Threshold ≤ 500

ALogP

3.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H38O4

Molecular Weight:

366.5420 Da

SMILES:

C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OCC)CC[C@@](C)(O)[C@@H]2O1

InChIKey:

                        USQVENVWDCVTMS-KVZHUKPDSA-N
                        
                    

InChI:

InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3/t15-,16-,17+,18-,19-,20-,21-,22+/m1/s1

Calculated Properties

ALogP:

3.699 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004053

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD6327

Biological Activity Data

No bioactivity data available for this compound.

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