SCS-C005120

sinulerectol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sinularia erecta (soft coral)

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

Dongsha Atoll

DOI: 10.1021/acs.jnatprod.5b01142 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

408.4 Da

Threshold ≤ 500

ALogP

0.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H24O9

Molecular Weight:

408.4030 Da

SMILES:

C=C(C(=O)OC)[C@H]1CC(=O)C[C@@H]2O[C@@H]3[C@H](C[C@](C)(O)CC2=O)OC(=O)[C@@]32O[C@@H]2C1

InChIKey:

                        MTOFOJRFVDFBJO-NSWIIPIHSA-N
                        
                    

InChI:

InChI=1S/C20H24O9/c1-9(17(23)26-3)10-4-11(21)6-13-12(22)7-19(2,25)8-14-16(27-13)20(18(24)28-14)15(5-10)29-20/h10,13-16,25H,1,4-8H2,2-3H3/t10-,13-,14-,15+,16+,19+,20-/m0/s1

Calculated Properties

ALogP:

0.015 lipophilicity

TPSA:

128.73 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005120

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: CMNPD28162

Biological Activity Data

No bioactivity data available for this compound.

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