SCS-C003785

capillosanane M

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Asteriscane sesquiterpenoids Glycoside

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

234.3 Da

Threshold ≤ 500

ALogP

3.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

CC1=CC2=CC(C)(C)C[C@@]23O[C@]1(O)CC[C@H]3C

InChIKey:

                        XJZWWPVGDNZITE-WKPIXPDZSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-10-5-6-15(16)11(2)7-12-8-13(3,4)9-14(10,12)17-15/h7-8,10,16H,5-6,9H2,1-4H3/t10-,14+,15-/m1/s1

Calculated Properties

ALogP:

3.176 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003785

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Asteriscane sesquiterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23957

Biological Activity Data

No bioactivity data available for this compound.

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