SCS-C003499

sarcophytrol I

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/cbdv.201700079 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

4.06

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=C1CC/C=C(\C)CC[C@H]2O[C@]2(C)CC/C(C(C)(C)O)=C\[C@@H]1O

InChIKey:

                        MNUCLDDNEXMPHQ-UWBHELRCSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-14-7-6-8-15(2)17(21)13-16(19(3,4)22)11-12-20(5)18(23-20)10-9-14/h7,13,17-18,21-22H,2,6,8-12H2,1,3-5H3/b14-7+,16-13+/t17-,18+,20+/m0/s1

Calculated Properties

ALogP:

4.059 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-C003499

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: CMNPD29655

Biological Activity Data

No bioactivity data available for this compound.

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