SCS-C004780

chabrolol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids

Chemical Structure

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Source Information

Litophyton chabrolii (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Litophyton Species Litophyton chabrolii

South China Sea

DOI: 10.1016/s0040-4039(01)00837-1 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.4 Da

Threshold ≤ 500

ALogP

2.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H28O3

Molecular Weight:

280.4080 Da

SMILES:

C[C@@]12CC/C=C/[C@@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)CC[C@H]1O2

InChIKey:

                        VWCSZBNTUJEAFU-LFMVQRTISA-N
                        
                    

InChI:

InChI=1S/C17H28O3/c1-15(18)10-7-13-12(15)6-4-5-9-17(3)14(20-17)8-11-16(13,2)19/h4,6,12-14,18-19H,5,7-11H2,1-3H3/b6-4+/t12-,13-,14-,15-,16-,17-/m1/s1

Calculated Properties

ALogP:

2.802 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8824 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004780

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norcembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12182

Biological Activity Data

No bioactivity data available for this compound.

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