SCS-C000941

tritoniopsin C

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Tritoniopsis sp. (nudibranch & soft coral)

Original source name: Tritoniopsis elegans, Cladiella krempfi

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Tritoniidae Genus Tritoniopsis Species NA

Weizhou Island

DOI: 10.1021/np200342k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

3.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C24H38O6

Molecular Weight:

N/A

SMILES:

C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CCC1O

InChIKey:

                        QXOPUTCYOIAJPS-AGPMPBAASA-N
                        
                    

InChI:

InChI=1S/C24H38O6/c1-6-7-19(26)30-23(4)9-8-16(25)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)27)28-12-14(15)3/h14-18,20-22,25,27H,2,6-12H2,1,3-5H3/t14-,15+,16?,17+,18+,20+,21+,22+,23+,24-/m0/s1

Calculated Properties

ALogP:

2.995 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000941

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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