SCS-C003786

capillosanane H

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Asteriscane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

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

252.4 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

C/C1=C/C2=CC(C)(C)C[C@]2(OO)[C@H](C)CC[C@@H]1O

InChIKey:

                        JXXGQPLNOPZHMH-GUSBQHCYSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15+/m1/s1

Calculated Properties

ALogP:

3.308 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003786

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Asteriscane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23952

Biological Activity Data

No bioactivity data available for this compound.

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