SCS-C005709

klyflaccicembranol I

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Klyxum flaccidum (NA)

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

Xiaoliuqiu Island

DOI: 10.3390/md15010023 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C/C1=C\C=C(\C(C)C)[C@@H](O)[C@H](O)[C@]2(C)O[C@H]2CC/C(C)=C/CC1

InChIKey:

                        SRMGWBIDJWEXBR-VRMYTSIVSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-13(2)16-11-9-14(3)7-6-8-15(4)10-12-17-20(5,23-17)19(22)18(16)21/h8-9,11,13,17-19,21-22H,6-7,10,12H2,1-5H3/b14-9+,15-8+,16-11-/t17-,18+,19-,20+/m0/s1

Calculated Properties

ALogP:

3.915 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005709

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29652

Biological Activity Data

No bioactivity data available for this compound.

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