SCS-C007846

sanyanolide I

Pathway: Terpenoids Superclass: Diterpenoids Class: Cyclophytane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Hexabranchus sanguineus (NA)

Original source name: Hexabranchus sanguineus | H. sanguineus

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Hexabranchidae Genus Hexabranchus Species Hexabranchus sanguineus

South China Sea · -20 m

DOI: 10.1002/chem.202203858 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

4.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

CC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CC/C(=C\C(=O)O)CO

InChIKey:

                        VJZSIPOYRVLLCC-JQZLMINISA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-15(7-5-10-18(14-21)13-19(22)23)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,13,17,21H,5-6,9-12,14H2,1-4H3,(H,22,23)/b15-7+,18-13+/t17-,20+/m1/s1

Calculated Properties

ALogP:

4.879 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007846

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cyclophytane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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