SCS-C005778

cladieunicellin K

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Cladiella sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Cladiella Species NA

Penghu Islands

DOI: 10.3390/ijms141121781 · Int. J. Mol. Sci

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.6 Da

Threshold ≤ 500

ALogP

3.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H38O6

Molecular Weight:

422.5620 Da

SMILES:

C=C1[C@@H]2C(=O)C[C@@](C)(O)[C@H]3CC[C@@](C)(OC(=O)CCC)[C@H](O3)[C@@H]2[C@@H](C(C)C)C[C@@H]1O

InChIKey:

                        VSYBXRGVVAUALD-IREPXGRKSA-N
                        
                    

InChI:

InChI=1S/C24H38O6/c1-7-8-19(27)30-24(6)10-9-18-23(5,28)12-17(26)20-14(4)16(25)11-15(13(2)3)21(20)22(24)29-18/h13,15-16,18,20-22,25,28H,4,7-12H2,1-3,5-6H3/t15-,16+,18-,20-,21-,22-,23-,24-/m1/s1

Calculated Properties

ALogP:

3.185 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005778

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: CMNPD24110

Biological Activity Data

No bioactivity data available for this compound.

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