SCS-C001951

Lobophytumin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids | Germacrane sesquiterpenoids

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

288.5 Da

Threshold ≤ 500

ALogP

5.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.5000 Da

SMILES:

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

InChIKey:

                        WCPMPLJZWAHSJJ-SILMOEHZSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-15(2)13-20(21)14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h8-9,11,15,18-19H,3,6-7,10,12-14H2,1-2,4-5H3/b11-9+,17-8+/t18?,19-/m1/s1

Calculated Properties

ALogP:

5.877 lipophilicity

TPSA:

17.07 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-C001951

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids Germacrane sesquiterpenoids

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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