SCS-C003790

capillosanane P

Pathway: Terpenoids Superclass: Apocarotenoids Class: Megastigmanes

Chemical Structure

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Source Information

Sinularia capillosa (NA)

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

Sanya Bay

DOI: 10.1021/np400480p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.4 Da

Threshold ≤ 500

ALogP

3.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O2

Molecular Weight:

236.3550 Da

SMILES:

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

InChIKey:

                        QHKJUIWBOYJWOU-DSDFTUOUSA-N
                        
                    

InChI:

InChI=1S/C15H24O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9,12,16H,5,7-8,10H2,1-4H3/b11-6-/t12-/m0/s1

Calculated Properties

ALogP:

3.409 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003790

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Megastigmanes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23960

Biological Activity Data

No bioactivity data available for this compound.

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