SCS-C003456

sarcophytrol O

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Sarcophyton trocheliophorum (NA)

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

Yalong Bay

DOI: 10.1038/srep46584 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.5 Da

Threshold ≤ 500

ALogP

3.82

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]1CC/C(C)=C/CC[C@](C)(O)/C=C/[C@]2(C(C)(C)O)CC[C@@]1(C)O2

InChIKey:

                        DCZBOZLOIHNGSF-LKOVBQTDSA-N
                        
                    

InChI:

InChI=1S/C22H36O5/c1-16-8-7-11-20(5,25)12-14-22(19(3,4)24)15-13-21(6,27-22)18(10-9-16)26-17(2)23/h8,12,14,18,24-25H,7,9-11,13,15H2,1-6H3/b14-12+,16-8+/t18-,20-,21+,22+/m0/s1

Calculated Properties

ALogP:

3.824 lipophilicity

TPSA:

75.99 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-C003456

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: CMNPD29661

Biological Activity Data

No bioactivity data available for this compound.

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