SCS-C005780

klymollin S

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Source Information

Klyxum molle (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum molle

Penghu Islands

DOI: 10.1021/np400372v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.5 Da

Threshold ≤ 500

ALogP

3.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(=C)[C@@H](O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O

InChIKey:

                        XIPCRMWPXWHXFY-ZQFPTXTCSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-11(2)15-10-17(25)13(4)19-18-9-12(3)16(24)7-8-22(6,27-14(5)23)21(26-18)20(15)19/h11,15-21,24-25H,3-4,7-10H2,1-2,5-6H3/t15-,16+,17+,18-,19-,20-,21-,22-/m1/s1

Calculated Properties

ALogP:

3.002 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005780

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: CMNPD24122

Biological Activity Data

No bioactivity data available for this compound.

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