SCS-C001954

Lobophytumin E

Pathway: Terpenoids Superclass: Diterpenoids Class: Sphenolobane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Lobophytum cristatum (NA)

Original source name: Lobophytum cristatum Tixier-Durivault

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum cristatum

Lingshui Bay · -20m

DOI: 10.1021/np2003325 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.5 Da

Threshold ≤ 500

ALogP

5.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.5000 Da

SMILES:

C=C1CC[C@@H]2[C@H]1[C@H]1[C@@H](C(C)CC(=O)C=C(C)C)CC[C@]12C

InChIKey:

                        QCUYCSJANBKKLA-CIQMHLMDSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h10,14,16-19H,3,6-9,11H2,1-2,4-5H3/t14?,16-,17-,18+,19-,20+/m1/s1

Calculated Properties

ALogP:

5.176 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001954

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Sphenolobane 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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