SCS-C006571

sartrocheliol F

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton trocheliophorum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton trocheliophorum

South China Sea · 15 m

DOI: 10.3390/md21020069 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.5 Da

Threshold ≤ 500

ALogP

3.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H36O5

Molecular Weight:

380.5250 Da

SMILES:

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

InChIKey:

                        MVSCKSHUOWMXEC-VTRMHMOVSA-N
                        
                    

InChI:

InChI=1S/C22H36O5/c1-15-9-10-17(26-16(2)23)14-22(6,20(3,4)24)19-18(27-19)8-7-12-21(5,25)13-11-15/h7-8,11,17-19,24-25H,9-10,12-14H2,1-6H3/t17-,18-,19-,21-,22-/m1/s1

Calculated Properties

ALogP:

3.680 lipophilicity

TPSA:

79.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006571

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

Biological Activity Data

No bioactivity data available for this compound.

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