SCS-C005760

klymollin D

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

Klyxum molle (NA)

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

Penghu Islands

DOI: 10.1021/np200589n · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.5 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H36O7

Molecular Weight:

436.5450 Da

SMILES:

C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CO2)[C@@H](OC(C)=O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O

InChIKey:

                        MRLKNBMAHKIZKS-PWLVGILOSA-N
                        
                    

InChI:

InChI=1S/C24H36O7/c1-12(2)16-10-19(29-14(4)25)24(11-28-24)21-18-9-13(3)17(27)7-8-23(6,31-15(5)26)22(30-18)20(16)21/h12,16-22,27H,3,7-11H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+/m1/s1

Calculated Properties

ALogP:

2.786 lipophilicity

TPSA:

94.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005760

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: CMNPD21638

Biological Activity Data

No bioactivity data available for this compound.

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