SCS-C005067

sinulerectol C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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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

336.5 Da

Threshold ≤ 500

ALogP

4.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O4

Molecular Weight:

336.4720 Da

SMILES:

C=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1

InChIKey:

                        LDSZQHNFGCMCQU-SWBPCFCJSA-N
                        
                    

InChI:

InChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1

Calculated Properties

ALogP:

4.412 lipophilicity

TPSA:

58.92 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-C005067

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: CMNPD28163

Biological Activity Data

No bioactivity data available for this compound.

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