SCS-C003496

dihydrosarsolenone

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

Yalong Bay

DOI: 10.1002/ejoc.201301683 · European Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

376.5 Da

Threshold ≤ 500

ALogP

3.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O5

Molecular Weight:

376.4930 Da

SMILES:

CC(=O)O[C@@H]1CC/C(C)=C\[C@H]2C3=C(CC[C@@]2(O)C(C)C)C(=O)CC[C@]1(C)O3

InChIKey:

                        YHFKLHOTYBKBSV-NYDOANLMSA-N
                        
                    

InChI:

InChI=1S/C22H32O5/c1-13(2)22(25)11-8-16-18(24)9-10-21(5)19(26-15(4)23)7-6-14(3)12-17(22)20(16)27-21/h12-13,17,19,25H,6-11H2,1-5H3/b14-12-/t17-,19+,21-,22+/m0/s1

Calculated Properties

ALogP:

3.848 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003496

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: CMNPD25522

Biological Activity Data

No bioactivity data available for this compound.

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