SCS-C003378

sinularcasbane H

Pathway: Terpenoids Superclass: Diterpenoids Class: Casbane diterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

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

Dongluo Island

DOI: 10.1002/hlca.201400341 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C/C1=C\[C@@H]2[C@H](CC/C(C)=C/[C@@H](O)[C@H](O)/C(C)=C/CC1)C2(C)C

InChIKey:

                        PIDRNYXDTMBOOI-YNYSSYGRSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-13-7-6-8-15(3)19(22)18(21)12-14(2)9-10-16-17(11-13)20(16,4)5/h8,11-12,16-19,21-22H,6-7,9-10H2,1-5H3/b13-11+,14-12+,15-8+/t16-,17+,18+,19+/m0/s1

Calculated Properties

ALogP:

4.393 lipophilicity

TPSA:

40.46 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-C003378

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Casbane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26865

Biological Activity Data

No bioactivity data available for this compound.

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