SCS-C005768

klymollin I

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

Loading 3D structure...

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

591.1 Da

Threshold ≤ 500

ALogP

2.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C28H43ClO11

Molecular Weight:

591.0940 Da

SMILES:

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

InChIKey:

                        YMBPQCOCUHBPTR-SEQDWNMISA-N
                        
                    

InChI:

InChI=1S/C28H43ClO11/c1-13(2)20-21-22(28(35,12-29)25(38-16(5)32)23(20)37-15(4)31)18-11-26(7,34)19(36-14(3)30)9-10-27(8,24(21)39-18)40-17(6)33/h13,18-25,34-35H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

2.294 lipophilicity

TPSA:

154.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005768

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: CMNPD24113

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds