SCS-C006531

xishaklyane J

Pathway: Terpenoids Superclass: Diterpenoids Class: Lobane diterpenoids

Chemical Structure

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Source Information

Klyxum molle (NA)

Original source name: Klyxum molle | K. molle

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

South China Sea · -20 m

DOI: 10.3390/md21060362 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.5 Da

Threshold ≤ 500

ALogP

4.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O2

Molecular Weight:

302.4580 Da

SMILES:

C=C[C@@]1(C)CC[C@H](C(=C)[C@@H]2O[C@H]2[C@H]2OC2(C)C)C[C@@H]1C(=C)C

InChIKey:

                        AAKGMZKQRZYZCS-ZJNNMKFESA-N
                        
                    

InChI:

InChI=1S/C20H30O2/c1-8-20(7)10-9-14(11-15(20)12(2)3)13(4)16-17(21-16)18-19(5,6)22-18/h8,14-18H,1-2,4,9-11H2,3,5-7H3/t14-,15+,16-,17+,18+,20-/m0/s1

Calculated Properties

ALogP:

4.672 lipophilicity

TPSA:

25.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006531

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Lobane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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