SCS-C000942

tritoniopsin D

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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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

464.6 Da

Threshold ≤ 500

ALogP

3.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H40O7

Molecular Weight:

464.6000 Da

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)CC[C@@H]1OC(C)=O

InChIKey:

                        CAXUZJKWMCTHMI-UDQIIJQESA-N
                        
                    

InChI:

InChI=1S/C26H40O7/c1-7-8-21(28)33-25(5)10-9-18(31-16(4)27)14(2)11-19-23-22(24(25)32-19)17-12-20(26(23,6)29)30-13-15(17)3/h15,17-20,22-24,29H,2,7-13H2,1,3-6H3/t15-,17+,18-,19+,20+,22+,23+,24+,25+,26-/m0/s1

Calculated Properties

ALogP:

3.566 lipophilicity

TPSA:

91.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000942

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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