SCS-C002330

Spirosesquiterpene

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Source Information

sponge species (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order NA Family NA Genus NA Species NA

Nansha Islands · -20m

DOI: 10.13400/j.cnki.cjmd.1994.01.007 · Chinese Journal of Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.4 Da

Threshold ≤ 500

ALogP

4.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26

Molecular Weight:

230.3950 Da

SMILES:

CC1=C2CCC3C1(C)CCC1C2(C)CCC31C

InChIKey:

                        VVMRNHALNWWXBO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H26/c1-11-12-5-6-13-15(11,2)8-7-14-16(12,3)9-10-17(13,14)4/h13-14H,5-10H2,1-4H3

Calculated Properties

ALogP:

4.949 lipophilicity

TPSA:

0.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8824 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002330

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Toxicity	LD50	mice	20.0 mg/kg	10.13400/j.cnki.cjmd.1994.01.007 Chinese Journal of Marine Drugs

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