SCS-C002984

sinumerolide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids

Chemical Structure

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Source Information

Sinularia numerosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia numerosa

Hainan Island

DOI: 10.1002/cjoc.201200145 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

376.4 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H28O6

Molecular Weight:

376.4490 Da

SMILES:

C=C(C)[C@H]1C/C=C(\C(=O)OCC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2

InChIKey:

                        PKBFEZYKAXTJNJ-PEHUDKFZSA-N
                        
                    

InChI:

InChI=1S/C21H28O6/c1-5-26-20(25)15-7-6-14(13(2)3)8-16(22)10-19-18(24)12-21(4,27-19)11-17(23)9-15/h7,14,19H,2,5-6,8-12H2,1,3-4H3/b15-7-/t14-,19+,21-/m0/s1

Calculated Properties

ALogP:

2.887 lipophilicity

TPSA:

86.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002984

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norcembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22832

Biological Activity Data

No bioactivity data available for this compound.

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