SCS-C001180

ochracenoid B

Pathway: Terpenoids

Chemical Structure

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Source Information

Anthogorgia ochracea (coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species Anthogorgia ochracea

Weizhou Island

DOI: 10.3390/md12031569 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.3 Da

Threshold ≤ 500

ALogP

3.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O2

Molecular Weight:

228.2910 Da

SMILES:

CC1=CC(=O)c2c(C)cc(C(=O)C(C)C)cc21

InChIKey:

                        NQSMGFCLRGGBTL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H16O2/c1-8(2)15(17)11-5-10(4)14-12(7-11)9(3)6-13(14)16/h5-8H,1-4H3

Calculated Properties

ALogP:

3.433 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001180

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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