SCS-C005781

klymollin K

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/np400372v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

533.1 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H41ClO9

Molecular Weight:

533.0580 Da

SMILES:

CC(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O3)[C@]1(O)CCl

InChIKey:

                        MYALRPVEAYVMAK-VIGGNCANSA-N
                        
                    

InChI:

InChI=1S/C26H41ClO9/c1-13(2)17-10-20(34-15(4)29)26(32,12-27)22-18-11-24(6,31)19(33-14(3)28)8-9-25(7,36-16(5)30)23(35-18)21(17)22/h13,17-23,31-32H,8-12H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26+/m1/s1

Calculated Properties

ALogP:

2.752 lipophilicity

TPSA:

128.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005781

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: CMNPD24115

Biological Activity Data

No bioactivity data available for this compound.

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