SCS-C005128

sinularectin

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids Glycoside

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

460.9 Da

Threshold ≤ 500

ALogP

-0.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H25ClO10

Molecular Weight:

460.8630 Da

SMILES:

COC(=O)[C@@]1(CCl)O[C@@]2(O)C[C@H]1C[C@@H](O)[C@]13O[C@H]1[C@H](C[C@@]1(C)CC(=O)[C@H](C2)O1)OC3=O

InChIKey:

                        YKWUYIMJNDVFPG-DEINLUEESA-N
                        
                    

InChI:

InChI=1S/C20H25ClO10/c1-17-5-10(22)11(29-17)7-18(26)4-9(19(8-21,31-18)15(24)27-2)3-13(23)20-14(30-20)12(6-17)28-16(20)25/h9,11-14,23,26H,3-8H2,1-2H3/t9-,11+,12+,13-,14+,17-,18+,19+,20+/m1/s1

Calculated Properties

ALogP:

-0.413 lipophilicity

TPSA:

141.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005128

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norcembrane diterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28165

Biological Activity Data

No bioactivity data available for this compound.

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